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CHEMBRIDGE-ZINC00131400

 MMsINC code: MMs00590303
Type: Tautomer
Formula: C19H24N2
SMILES:   [nH]1c/2c(CCC\C\2=N/C2CCCCC2)c2cc(ccc12)C
InChI:   InChI=1/C19H24N2/c1-13-10-11-17-16(12-13)15-8-5-9-18(19(15)21-17)20-14-6-3-2-4-7-14/h10-12,14,21H,2-9H2,1H3/b20-18-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.2928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.415 g/mol  logS: -4.44  SlogP: 4.93439  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0781803  Sterimol/B1: 3.2413  Sterimol/B2: 3.34841  Sterimol/B3: 3.82195
  Sterimol/B4: 7.93712  Sterimol/L: 14.5666 
 
 Surface and Volume Properties
  Accessible surface: 537.327  Positive charged surface: 378.354  Negative charged surface: 154.039  Volume: 297.375
  Hydrophobic surface: 521.676  Hydrophilic surface: 15.651
 
 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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00590302
CHEMBRIDGE-ZINC00131400