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CHEMDIV-ZINC06901231

 MMsINC code: MMs01059160
Type: Neutral
Formula: C27H28N2O2
SMILES:   OC(=O)c1n(c2c(ccc(c2)C)c1CNCCc1ccccc1)Cc1ccccc1C
InChI:   InChI=1/C27H28N2O2/c1-19-12-13-23-24(17-28-15-14-21-9-4-3-5-10-21)26(27(30)31)29(25(23)16-19)18-22-11-7-6-8-20(22)2/h3-13,16,28H,14-15,17-18H2,1-2H3,(H,30,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.533 g/mol  logS: -5.97672  SlogP: 5.86971  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0936243  Sterimol/B1: 2.20703  Sterimol/B2: 4.15396  Sterimol/B3: 4.53604
  Sterimol/B4: 10.8609  Sterimol/L: 17.9632 
 
 Surface and Volume Properties
  Accessible surface: 711.247  Positive charged surface: 433.654  Negative charged surface: 273.505  Volume: 422.375
  Hydrophobic surface: 619.79  Hydrophilic surface: 91.457
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.