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CHEMDIV-ZINC02740212

 MMsINC code: MMs00887292
Type: Neutral
Formula: C25H26N2O
SMILES:   O=C(NCCC=1CCCCC=1)c1cc(nc2c1cccc2)-c1cc(ccc1)C
InChI:   InChI=1/C25H26N2O/c1-18-8-7-11-20(16-18)24-17-22(21-12-5-6-13-23(21)27-24)25(28)26-15-14-19-9-3-2-4-10-19/h5-9,11-13,16-17H,2-4,10,14-15H2,1H3,(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.2675 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.496 g/mol  logS: -6.956  SlogP: 5.83052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.02736  Sterimol/B1: 3.41969  Sterimol/B2: 3.52003  Sterimol/B3: 3.72113
  Sterimol/B4: 10.0363  Sterimol/L: 19.3331 
 
 Surface and Volume Properties
  Accessible surface: 689.721  Positive charged surface: 434.728  Negative charged surface: 244.822  Volume: 385.75
  Hydrophobic surface: 625.655  Hydrophilic surface: 64.066
 
 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.