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ANALYTICONDISCOVERY-ZINC05413368

 MMsINC code: MMs00036678
Type: Neutral
Formula: C28H35N5O6
SMILES:   O(C)c1ccc(cc1)CC(NC(=O)C1N(CCN(C1)C(=O)c1cccnc1)C(=O)C1CCNCC
1)C(OC)=O
InChI:   InChI=1/C28H35N5O6/c1-38-22-7-5-19(6-8-22)16-23(28(37)39-2)31-25(34)24-18-32(26(35)21-4-3-11-30-17-21)14-15-33(24)27(36)20-9-12-29-13-10-20/h3-8,11,17,20,23-24,29H,9-10,12-16,18H2,1-2H3,(H,31,34)/t23-,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=212.206 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 537.617 g/mol  logS: -2.91859  SlogP: 0.64327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0768212  Sterimol/B1: 2.36273  Sterimol/B2: 4.97533  Sterimol/B3: 5.28035
  Sterimol/B4: 11.2349  Sterimol/L: 16.7729 
 
 Surface and Volume Properties
  Accessible surface: 834.606  Positive charged surface: 654.669  Negative charged surface: 179.937  Volume: 505.75
  Hydrophobic surface: 699.781  Hydrophilic surface: 134.825
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00036679
ANALYTICONDISCOVERY-ZINC05413368