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COMGENEX-ZINC04922025

 MMsINC code: MMs01169230
Type: Neutral
Formula: C24H36N4O3
SMILES:   O(CCN(Cc1n(ccc1)C)C(=O)CN(CC(C)C)C(=O)Nc1cc(ccc1)CC)C
InChI:   InChI=1/C24H36N4O3/c1-6-20-9-7-10-21(15-20)25-24(30)28(16-19(2)3)18-23(29)27(13-14-31-5)17-22-11-8-12-26(22)4/h7-12,15,19H,6,13-14,16-18H2,1-5H3,(H,25,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.577 g/mol  logS: -3.50936  SlogP: 4.37817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180673  Sterimol/B1: 4.20996  Sterimol/B2: 4.69397  Sterimol/B3: 5.59464
  Sterimol/B4: 9.78764  Sterimol/L: 17.8045 
 
 Surface and Volume Properties
  Accessible surface: 764.236  Positive charged surface: 561.218  Negative charged surface: 203.018  Volume: 447.75
  Hydrophobic surface: 644.611  Hydrophilic surface: 119.625
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.