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ANALYTICONDISCOVERY-ZINC04277784

 MMsINC code: MMs00035312
Type: Neutral
Formula: C25H36N4O7
SMILES:   O(C)c1ccc(cc1)CC(NC(=O)C1N(CCN(C1)C(=O)C1CCNCC1)C(=O)COC)C(O
C)=O
InChI:   InChI=1/C25H36N4O7/c1-34-16-22(30)29-13-12-28(24(32)18-8-10-26-11-9-18)15-21(29)23(31)27-20(25(33)36-3)14-17-4-6-19(35-2)7-5-17/h4-7,18,20-21,26H,8-16H2,1-3H3,(H,27,31)/t20-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=178.269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 504.584 g/mol  logS: -2.55147  SlogP: -0.41913  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114164  Sterimol/B1: 2.16254  Sterimol/B2: 2.21992  Sterimol/B3: 7.30158
  Sterimol/B4: 12.5732  Sterimol/L: 19.0192 
 
 Surface and Volume Properties
  Accessible surface: 815.432  Positive charged surface: 665.506  Negative charged surface: 149.926  Volume: 477.875
  Hydrophobic surface: 687.94  Hydrophilic surface: 127.492
 
 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


MMs00035313
ANALYTICONDISCOVERY-ZINC04277784