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CHEMDIV-ZINC04922375

 MMsINC code: MMs00968047
Type: Neutral
Formula: C21H22N2
SMILES:   n1c2c(CCCC2)c(Nc2cc(ccc2)CC)c2c1cccc2
InChI:   InChI=1/C21H22N2/c1-2-15-8-7-9-16(14-15)22-21-17-10-3-5-12-19(17)23-20-13-6-4-11-18(20)21/h3,5,7-10,12,14H,2,4,6,11,13H2,1H3,(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.1389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.421 g/mol  logS: -5.67169  SlogP: 5.41951  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105688  Sterimol/B1: 2.97775  Sterimol/B2: 4.99254  Sterimol/B3: 5.62688
  Sterimol/B4: 6.67174  Sterimol/L: 14.793 
 
 Surface and Volume Properties
  Accessible surface: 568.072  Positive charged surface: 379.625  Negative charged surface: 185.213  Volume: 319.5
  Hydrophobic surface: 515.07  Hydrophilic surface: 53.002
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.