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COMGENEX-ZINC00746524

 MMsINC code: MMs01127113
Type: Neutral
Formula: C24H31N3O2
SMILES:   O=C(Nc1cc(C(=O)NC(C)C)c(N2CCC(CC2)C)cc1)c1ccccc1C
InChI:   InChI=1/C24H31N3O2/c1-16(2)25-24(29)21-15-19(26-23(28)20-8-6-5-7-18(20)4)9-10-22(21)27-13-11-17(3)12-14-27/h5-10,15-17H,11-14H2,1-4H3,(H,25,29)(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.531 g/mol  logS: -5.82612  SlogP: 4.62182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0540192  Sterimol/B1: 2.71189  Sterimol/B2: 4.75835  Sterimol/B3: 6.09596
  Sterimol/B4: 6.2069  Sterimol/L: 19.3692 
 
 Surface and Volume Properties
  Accessible surface: 707.977  Positive charged surface: 488.286  Negative charged surface: 219.691  Volume: 404.375
  Hydrophobic surface: 593.636  Hydrophilic surface: 114.341
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.