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COMGENEX-ZINC06724327

 MMsINC code: MMs01194964
Type: Neutral
Formula: C23H26N2O3
SMILES:   O1c2cc(ccc2OC1)C(CC(=O)NC(CC)C)c1c2c(n(c1)C)cccc2
InChI:   InChI=1/C23H26N2O3/c1-4-15(2)24-23(26)12-18(16-9-10-21-22(11-16)28-14-27-21)19-13-25(3)20-8-6-5-7-17(19)20/h5-11,13,15,18H,4,12,14H2,1-3H3,(H,24,26)/t15-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.3351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.472 g/mol  logS: -4.11206  SlogP: 4.7029  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.201972  Sterimol/B1: 2.27769  Sterimol/B2: 4.5348  Sterimol/B3: 5.40587
  Sterimol/B4: 10.2507  Sterimol/L: 16.0728 
 
 Surface and Volume Properties
  Accessible surface: 665.878  Positive charged surface: 463.402  Negative charged surface: 200.816  Volume: 379.25
  Hydrophobic surface: 541.691  Hydrophilic surface: 124.187
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.