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COMGENEX-ZINC04751792

 MMsINC code: MMs01156827
Type: Neutral
Formula: C23H32N4O3
SMILES:   O(CCCN(CC(=O)N(Cc1n(ccc1)C)C1CC1)C(=O)NCc1ccccc1)C
InChI:   InChI=1/C23H32N4O3/c1-25-13-6-10-21(25)17-27(20-11-12-20)22(28)18-26(14-7-15-30-2)23(29)24-16-19-8-4-3-5-9-19/h3-6,8-10,13,20H,7,11-12,14-18H2,1-2H3,(H,24,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.6513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.534 g/mol  logS: -2.48766  SlogP: 3.6564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15665  Sterimol/B1: 4.94876  Sterimol/B2: 5.59772  Sterimol/B3: 5.63124
  Sterimol/B4: 7.28201  Sterimol/L: 18.448 
 
 Surface and Volume Properties
  Accessible surface: 755.441  Positive charged surface: 535.181  Negative charged surface: 220.26  Volume: 424
  Hydrophobic surface: 635.044  Hydrophilic surface: 120.397
 
 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.