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COMGENEX-ZINC06711823

 MMsINC code: MMs01191571
Type: Neutral
Formula: C23H28N2O3
SMILES:   O(CC)c1c2cc(n(c2ccc1)CCCc1ccccc1)C(=O)NCCOC
InChI:   InChI=1/C23H28N2O3/c1-3-28-22-13-7-12-20-19(22)17-21(23(26)24-14-16-27-2)25(20)15-8-11-18-9-5-4-6-10-18/h4-7,9-10,12-13,17H,3,8,11,14-16H2,1-2H3,(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.3051 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.488 g/mol  logS: -4.41921  SlogP: 4.31537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0869562  Sterimol/B1: 2.82452  Sterimol/B2: 3.37241  Sterimol/B3: 5.23447
  Sterimol/B4: 11.1267  Sterimol/L: 16.9063 
 
 Surface and Volume Properties
  Accessible surface: 727.689  Positive charged surface: 510.01  Negative charged surface: 212.413  Volume: 391.25
  Hydrophobic surface: 659.836  Hydrophilic surface: 67.853
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.