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COMGENEX-ZINC05074756

 MMsINC code: MMs01173420
Type: Neutral
Formula: C26H24N2O2
SMILES:   O(C)c1cc(ccc1)-c1c2c(cncc2)c(cc1)CNC(=O)CCc1ccccc1
InChI:   InChI=1/C26H24N2O2/c1-30-22-9-5-8-20(16-22)23-12-11-21(25-18-27-15-14-24(23)25)17-28-26(29)13-10-19-6-3-2-4-7-19/h2-9,11-12,14-16,18H,10,13,17H2,1H3,(H,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.49 g/mol  logS: -6.3388  SlogP: 5.42577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0622663  Sterimol/B1: 3.00644  Sterimol/B2: 3.62617  Sterimol/B3: 4.96904
  Sterimol/B4: 6.85689  Sterimol/L: 22.1308 
 
 Surface and Volume Properties
  Accessible surface: 713.819  Positive charged surface: 463.175  Negative charged surface: 238.279  Volume: 399.625
  Hydrophobic surface: 638.586  Hydrophilic surface: 75.233
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.