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CHEMBRIDGE-ZINC02922039

 MMsINC code: MMs00741545
Type: Neutral
Formula: C29H27N3O
SMILES:   O=C(NN=C(\C=C\c1ccccc1)\C=C\c1ccccc1)CCCc1c2c([nH]c1)cccc2
InChI:   InChI=1/C29H27N3O/c33-29(17-9-14-25-22-30-28-16-8-7-15-27(25)28)32-31-26(20-18-23-10-3-1-4-11-23)21-19-24-12-5-2-6-13-24/h1-8,10-13,15-16,18-22,30H,9,14,17H2,(H,32,33)/b20-18+,21-19+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.555 g/mol  logS: -7.05155  SlogP: 6.38957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.036011  Sterimol/B1: 2.54245  Sterimol/B2: 4.64614  Sterimol/B3: 4.69859
  Sterimol/B4: 14.1124  Sterimol/L: 20.5111 
 
 Surface and Volume Properties
  Accessible surface: 818.742  Positive charged surface: 445.148  Negative charged surface: 368.808  Volume: 450
  Hydrophobic surface: 709.707  Hydrophilic surface: 109.035
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.