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CHEMDIV-ZINC06899762

 MMsINC code: MMs01058320
Type: Neutral
Formula: C27H28N2O2
SMILES:   OC(=O)c1n(c2c(cccc2)c1CNCc1ccc(cc1)CC)Cc1ccc(cc1)C
InChI:   InChI=1/C27H28N2O2/c1-3-20-12-14-21(15-13-20)16-28-17-24-23-6-4-5-7-25(23)29(26(24)27(30)31)18-22-10-8-19(2)9-11-22/h4-15,28H,3,16-18H2,1-2H3,(H,30,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.0575 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.533 g/mol  logS: -6.43047  SlogP: 6.34759  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.051863  Sterimol/B1: 3.72209  Sterimol/B2: 4.18704  Sterimol/B3: 4.36644
  Sterimol/B4: 7.29116  Sterimol/L: 21.7657 
 
 Surface and Volume Properties
  Accessible surface: 723.871  Positive charged surface: 449.357  Negative charged surface: 270.429  Volume: 425
  Hydrophobic surface: 604.761  Hydrophilic surface: 119.11
 
 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.