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COMGENEX-ZINC06712700

 MMsINC code: MMs01192034
Type: Neutral
Formula: C24H28N2O3
SMILES:   O1c2cc(ccc2OC1)C(CC(=O)NC(CC)C)c1c2c(n(c1)CC)cccc2
InChI:   InChI=1/C24H28N2O3/c1-4-16(3)25-24(27)13-19(17-10-11-22-23(12-17)29-15-28-22)20-14-26(5-2)21-9-7-6-8-18(20)21/h6-12,14,16,19H,4-5,13,15H2,1-3H3,(H,25,27)/t16-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.9387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.499 g/mol  logS: -4.43927  SlogP: 5.093  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.218923  Sterimol/B1: 3.51053  Sterimol/B2: 4.64467  Sterimol/B3: 5.45117
  Sterimol/B4: 9.25047  Sterimol/L: 15.8166 
 
 Surface and Volume Properties
  Accessible surface: 690.293  Positive charged surface: 476.117  Negative charged surface: 211.916  Volume: 396.125
  Hydrophobic surface: 546.742  Hydrophilic surface: 143.551
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.