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CHEMDIV-ZINC06803808

 MMsINC code: MMs01030963
Type: Neutral
Formula: C27H28N2O2
SMILES:   OC(=O)c1n(c2c(cccc2)c1CNCCc1ccccc1)Cc1cc(ccc1C)C
InChI:   InChI=1/C27H28N2O2/c1-19-12-13-20(2)22(16-19)18-29-25-11-7-6-10-23(25)24(26(29)27(30)31)17-28-15-14-21-8-4-3-5-9-21/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)=103.848 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: 0.0920568  Sterimol/B1: 2.22362  Sterimol/B2: 3.18827  Sterimol/B3: 5.44649
  Sterimol/B4: 10.9925  Sterimol/L: 18.7648 
 
 Surface and Volume Properties
  Accessible surface: 717.306  Positive charged surface: 428.6  Negative charged surface: 284.05  Volume: 424.625
  Hydrophobic surface: 621.717  Hydrophilic surface: 95.589
 
 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.