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PUBCHEM-ZINC07004948

 MMsINC code: MMs03909550
Type: Neutral
Formula: C28H25N3O
SMILES:   O=C(NN=C(\C=C\c1ccccc1)\C=C/c1ccccc1)CCc1c2c([nH]c1)cccc2
InChI:   InChI=1/C28H25N3O/c32-28(20-17-24-21-29-27-14-8-7-13-26(24)27)31-30-25(18-15-22-9-3-1-4-10-22)19-16-23-11-5-2-6-12-23/h1-16,18-19,21,29H,17,20H2,(H,31,32)/b18-15-,19-16+,30-25-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.528 g/mol  logS: -6.84978  SlogP: 5.99947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0901164  Sterimol/B1: 2.51689  Sterimol/B2: 3.74411  Sterimol/B3: 5.42735
  Sterimol/B4: 12.9084  Sterimol/L: 17.7198 
 
 Surface and Volume Properties
  Accessible surface: 754.911  Positive charged surface: 429.419  Negative charged surface: 320.542  Volume: 431.25
  Hydrophobic surface: 675.392  Hydrophilic surface: 79.519
 
 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.