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COMGENEX-ZINC00966195

 MMsINC code: MMs01128707
Type: Neutral
Formula: C23H30N4O2
SMILES:   O=C(N(Cc1n(ccc1)C)C1CC1)CN(C(=O)Nc1cc(ccc1)CC)C1CC1
InChI:   InChI=1/C23H30N4O2/c1-3-17-6-4-7-18(14-17)24-23(29)27(20-11-12-20)16-22(28)26(19-9-10-19)15-21-8-5-13-25(21)2/h4-8,13-14,19-20H,3,9-12,15-16H2,1-2H3,(H,24,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.519 g/mol  logS: -3.74073  SlogP: 4.40057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0940064  Sterimol/B1: 3.51023  Sterimol/B2: 5.11887  Sterimol/B3: 5.12998
  Sterimol/B4: 5.47011  Sterimol/L: 19.5481 
 
 Surface and Volume Properties
  Accessible surface: 680.816  Positive charged surface: 452.252  Negative charged surface: 228.563  Volume: 403.875
  Hydrophobic surface: 515.466  Hydrophilic surface: 165.35
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.