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ANALYTICONDISCOVERY-ZINC05396050

 MMsINC code: MMs00035586
Type: Neutral
Formula: C25H36N4O5
SMILES:   O(C(=O)C(NC(=O)C1N(CCN(C1)C(=O)c1ccc(N(C)C)cc1)C(=O)C1CCCCC1
)C)C
InChI:   InChI=1/C25H36N4O5/c1-17(25(33)34-4)26-22(30)21-16-28(23(31)19-10-12-20(13-11-19)27(2)3)14-15-29(21)24(32)18-8-6-5-7-9-18/h10-13,17-18,21H,5-9,14-16H2,1-4H3,(H,26,30)/t17-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=205.908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 472.586 g/mol  logS: -4.33032  SlogP: 1.6636  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.045034  Sterimol/B1: 3.03972  Sterimol/B2: 4.10613  Sterimol/B3: 6.28703
  Sterimol/B4: 8.71443  Sterimol/L: 20.233 
 
 Surface and Volume Properties
  Accessible surface: 781.536  Positive charged surface: 611.413  Negative charged surface: 170.123  Volume: 457
  Hydrophobic surface: 660.066  Hydrophilic surface: 121.47
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.