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CHEMBRIDGE-ZINC02081741

 MMsINC code: MMs00701816
Type: Neutral
Formula: C28H28N2O
SMILES:   O=C(NCCCCc1ccccc1)c1cc(nc2c1cccc2)-c1cc(C)c(cc1)C
InChI:   InChI=1/C28H28N2O/c1-20-15-16-23(18-21(20)2)27-19-25(24-13-6-7-14-26(24)30-27)28(31)29-17-9-8-12-22-10-4-3-5-11-22/h3-7,10-11,13-16,18-19H,8-9,12,17H2,1-2H3,(H,29,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.323 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.545 g/mol  logS: -8.00893  SlogP: 6.27131  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0199782  Sterimol/B1: 2.1965  Sterimol/B2: 3.59166  Sterimol/B3: 3.70702
  Sterimol/B4: 12.6297  Sterimol/L: 21.3957 
 
 Surface and Volume Properties
  Accessible surface: 751.106  Positive charged surface: 446.586  Negative charged surface: 294.478  Volume: 427.625
  Hydrophobic surface: 700.206  Hydrophilic surface: 50.9
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.