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NCID-ZINC01639744

 MMsINC code: MMs02281905
Type: Neutral
Formula: C19H18N2O
SMILES:   Oc1ccc(cc1)-c1n(nc-2c1CCCc1c-2cccc1)C
InChI:   InChI=1/C19H18N2O/c1-21-19(14-9-11-15(22)12-10-14)17-8-4-6-13-5-2-3-7-16(13)18(17)20-21/h2-3,5,7,9-12,22H,4,6,8H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.366 g/mol  logS: -5.19091  SlogP: 4.30754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0649945  Sterimol/B1: 2.12808  Sterimol/B2: 2.28371  Sterimol/B3: 4.13168
  Sterimol/B4: 7.46959  Sterimol/L: 15.7102 
 
 Surface and Volume Properties
  Accessible surface: 520.77  Positive charged surface: 337.158  Negative charged surface: 183.612  Volume: 290.875
  Hydrophobic surface: 445.156  Hydrophilic surface: 75.614
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.