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CHEMBRIDGE-ZINC02473158

 MMsINC code: MMs00709981
Type: Neutral
Formula: C36H44N2O2
SMILES:   O(CC)c1cc2c(N(Cc3cc(ccc3)CN3c4c(cc(OCC)cc4)C(=CC3(C)C)C)C(C=
C2C)(C)C)cc1
InChI:   InChI=1/C36H44N2O2/c1-9-39-29-14-16-33-31(19-29)25(3)21-35(5,6)37(33)23-27-12-11-13-28(18-27)24-38-34-17-15-30(40-10-2)20-32(34)26(4)22-36(38,7)8/h11-22H,9-10,23-24H2,1-8H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=261.035 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 536.76 g/mol  logS: -8.75676  SlogP: 9.421  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.47488  Sterimol/B1: 2.19624  Sterimol/B2: 2.26694  Sterimol/B3: 10.1065
  Sterimol/B4: 13.3251  Sterimol/L: 15.973 
 
 Surface and Volume Properties
  Accessible surface: 823.589  Positive charged surface: 556.156  Negative charged surface: 267.433  Volume: 567.875
  Hydrophobic surface: 684.227  Hydrophilic surface: 139.362
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.