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COMGENEX-ZINC04630890

 MMsINC code: MMs01152942
Type: Neutral
Formula: C21H32N4O4
SMILES:   O(C(=O)CNC(=O)Nc1cc(C(=O)NC(CC)C)c(N2CCCCC2)cc1)CC
InChI:   InChI=1/C21H32N4O4/c1-4-15(3)23-20(27)17-13-16(24-21(28)22-14-19(26)29-5-2)9-10-18(17)25-11-7-6-8-12-25/h9-10,13,15H,4-8,11-12,14H2,1-3H3,(H,23,27)(H2,22,24,28)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.511 g/mol  logS: -3.84745  SlogP: 2.8898  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0482291  Sterimol/B1: 2.21764  Sterimol/B2: 2.4459  Sterimol/B3: 5.45042
  Sterimol/B4: 10.6627  Sterimol/L: 20.451 
 
 Surface and Volume Properties
  Accessible surface: 749.509  Positive charged surface: 561.175  Negative charged surface: 188.334  Volume: 400.625
  Hydrophobic surface: 544.232  Hydrophilic surface: 205.277
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.