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COMGENEX-ZINC06676144

 MMsINC code: MMs01178515
Type: Neutral
Formula: C24H24N2O3
SMILES:   O(C(=O)C1CC1CN(C(=O)c1nc2c(cc1)cccc2)Cc1ccccc1)CC
InChI:   InChI=1/C24H24N2O3/c1-2-29-24(28)20-14-19(20)16-26(15-17-8-4-3-5-9-17)23(27)22-13-12-18-10-6-7-11-21(18)25-22/h3-13,19-20H,2,14-16H2,1H3/t19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.467 g/mol  logS: -4.85318  SlogP: 4.3428  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157594  Sterimol/B1: 2.23487  Sterimol/B2: 3.25303  Sterimol/B3: 6.13569
  Sterimol/B4: 10.9068  Sterimol/L: 14.7241 
 
 Surface and Volume Properties
  Accessible surface: 651.098  Positive charged surface: 396.297  Negative charged surface: 249.949  Volume: 387.25
  Hydrophobic surface: 548.527  Hydrophilic surface: 102.571
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.