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OTAVA-ZINC06143425

 MMsINC code: MMs02605791
Type: Neutral
Formula: C32H37N3O2
SMILES:   O(CC(C)C)c1cc2c(nc(C)c(CN3CCN(CC3)C(c3ccccc3)c3ccccc3)c2O)cc
1
InChI:   InChI=1/C32H37N3O2/c1-23(2)22-37-27-14-15-30-28(20-27)32(36)29(24(3)33-30)21-34-16-18-35(19-17-34)31(25-10-6-4-7-11-25)26-12-8-5-9-13-26/h4-15,20,23,31H,16-19,21-22H2,1-3H3,(H,33,36)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=162.563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 495.667 g/mol  logS: -6.15997  SlogP: 6.55272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0495403  Sterimol/B1: 2.37998  Sterimol/B2: 3.1612  Sterimol/B3: 4.92444
  Sterimol/B4: 11.9988  Sterimol/L: 22.5579 
 
 Surface and Volume Properties
  Accessible surface: 840.311  Positive charged surface: 562.451  Negative charged surface: 273.502  Volume: 510
  Hydrophobic surface: 749.626  Hydrophilic surface: 90.685
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules


MMs02605792
OTAVA-ZINC06143425