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NANOSIN-ZINC04589988

 MMsINC code: MMs02208157
Type: Neutral
Formula: C21H17NO2
SMILES:   O1C(=O)/C(/N=C1\C=C\c1ccc(cc1)C)=C\C=C\c1ccccc1
InChI:   InChI=1/C21H17NO2/c1-16-10-12-18(13-11-16)14-15-20-22-19(21(23)24-20)9-5-8-17-6-3-2-4-7-17/h2-15H,1H3/b8-5+,15-14+,19-9-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.6144 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.372 g/mol  logS: -6.85602  SlogP: 4.56082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00138832  Sterimol/B1: 2.10524  Sterimol/B2: 2.51239  Sterimol/B3: 3.04891
  Sterimol/B4: 8.48802  Sterimol/L: 20.1672 
 
 Surface and Volume Properties
  Accessible surface: 622.327  Positive charged surface: 314.514  Negative charged surface: 307.813  Volume: 322
  Hydrophobic surface: 535.048  Hydrophilic surface: 87.279
 
 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: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.