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CHEMDIV-ZINC06901245

 MMsINC code: MMs01059170
Type: Neutral
Formula: C27H32N2O2
SMILES:   OC(=O)c1n(c2c(ccc(c2)C)c1CNCCC=1CCCCC=1)Cc1ccccc1C
InChI:   InChI=1/C27H32N2O2/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/h6-9,11-13,16,28H,3-5,10,14-15,17-18H2,1-2H3,(H,30,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.565 g/mol  logS: -6.1147  SlogP: 6.51754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0859588  Sterimol/B1: 2.21433  Sterimol/B2: 4.18713  Sterimol/B3: 4.53243
  Sterimol/B4: 10.8449  Sterimol/L: 17.979 
 
 Surface and Volume Properties
  Accessible surface: 723.39  Positive charged surface: 488.235  Negative charged surface: 231.066  Volume: 430.375
  Hydrophobic surface: 620.071  Hydrophilic surface: 103.319
 
 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.