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COMGENEX-ZINC06740415

 MMsINC code: MMs01199253
Type: Neutral
Formula: C24H30N2O2
SMILES:   O(C)c1cc(ccc1)C(CC(=O)NCCCCCC)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C24H30N2O2/c1-3-4-5-8-14-25-24(27)16-21(18-10-9-11-19(15-18)28-2)22-17-26-23-13-7-6-12-20(22)23/h6-7,9-13,15,17,21,26H,3-5,8,14,16H2,1-2H3,(H,25,27)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.1146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.516 g/mol  logS: -5.53178  SlogP: 5.395  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0681923  Sterimol/B1: 4.2048  Sterimol/B2: 4.2297  Sterimol/B3: 4.25037
  Sterimol/B4: 8.98032  Sterimol/L: 20.9272 
 
 Surface and Volume Properties
  Accessible surface: 724.397  Positive charged surface: 519.294  Negative charged surface: 202.6  Volume: 398.875
  Hydrophobic surface: 620.319  Hydrophilic surface: 104.078
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.