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COMGENEX-ZINC04462146

 MMsINC code: MMs01141030
Type: Neutral
Formula: C23H32N4O2
SMILES:   O=C(N(Cc1n(ccc1)C)C1CC1)CN(CCC)C(=O)Nc1cc(ccc1)CC
InChI:   InChI=1/C23H32N4O2/c1-4-13-26(23(29)24-19-9-6-8-18(5-2)15-19)17-22(28)27(20-11-12-20)16-21-10-7-14-25(21)3/h6-10,14-15,20H,4-5,11-13,16-17H2,1-3H3,(H,24,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.6744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.535 g/mol  logS: -3.71733  SlogP: 4.64817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12653  Sterimol/B1: 2.35268  Sterimol/B2: 3.20498  Sterimol/B3: 5.94152
  Sterimol/B4: 11.4875  Sterimol/L: 16.543 
 
 Surface and Volume Properties
  Accessible surface: 709.586  Positive charged surface: 481.926  Negative charged surface: 227.66  Volume: 414.5
  Hydrophobic surface: 563.125  Hydrophilic surface: 146.461
 
 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.