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CHEMBRIDGE-ZINC02489882

 MMsINC code: MMs00710729
Type: Tautomer
Formula: C20H26N2
SMILES:   n1(c2c(cc(cc2)CN(CCCC)C)c2c1cccc2)CC
InChI:   InChI=1/C20H26N2/c1-4-6-13-21(3)15-16-11-12-20-18(14-16)17-9-7-8-10-19(17)22(20)5-2/h7-12,14H,4-6,13,15H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.6873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.442 g/mol  logS: -4.65833  SlogP: 5.5791  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0473029  Sterimol/B1: 2.25484  Sterimol/B2: 4.69685  Sterimol/B3: 5.02225
  Sterimol/B4: 5.46149  Sterimol/L: 17.1483 
 
 Surface and Volume Properties
  Accessible surface: 592.406  Positive charged surface: 411.669  Negative charged surface: 167.783  Volume: 326.25
  Hydrophobic surface: 540.17  Hydrophilic surface: 52.236
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs00710728
CHEMBRIDGE-ZINC02489882