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COMGENEX-ZINC06705931

 MMsINC code: MMs01189277
Type: Neutral
Formula: C24H30N2O
SMILES:   O=C(NCCCC)CC(c1ccc(cc1)C)c1c2c(n(c1)CC)cccc2
InChI:   InChI=1/C24H30N2O/c1-4-6-15-25-24(27)16-21(19-13-11-18(3)12-14-19)22-17-26(5-2)23-10-8-7-9-20(22)23/h7-14,17,21H,4-6,15-16H2,1-3H3,(H,25,27)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.4707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.517 g/mol  logS: -5.1461  SlogP: 5.67432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170189  Sterimol/B1: 3.95191  Sterimol/B2: 5.16699  Sterimol/B3: 6.23385
  Sterimol/B4: 8.07213  Sterimol/L: 17.9379 
 
 Surface and Volume Properties
  Accessible surface: 701.539  Positive charged surface: 480.849  Negative charged surface: 218.346  Volume: 392
  Hydrophobic surface: 620.537  Hydrophilic surface: 81.002
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.