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COMGENEX-ZINC00741997

 MMsINC code: MMs01126727
Type: Neutral
Formula: C24H31N3O2
SMILES:   O=C(NC(CC)C)c1cc(NC(=O)c2ccc(cc2)CC)ccc1N1CCCC1
InChI:   InChI=1/C24H31N3O2/c1-4-17(3)25-24(29)21-16-20(12-13-22(21)27-14-6-7-15-27)26-23(28)19-10-8-18(5-2)9-11-19/h8-13,16-17H,4-7,14-15H2,1-3H3,(H,25,29)(H,26,28)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.531 g/mol  logS: -5.82612  SlogP: 4.62977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0583602  Sterimol/B1: 2.85799  Sterimol/B2: 4.72166  Sterimol/B3: 5.44073
  Sterimol/B4: 7.09052  Sterimol/L: 19.229 
 
 Surface and Volume Properties
  Accessible surface: 723.821  Positive charged surface: 503.902  Negative charged surface: 219.919  Volume: 406.75
  Hydrophobic surface: 591.949  Hydrophilic surface: 131.872
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.