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IFLAB-ZINC00120805

 MMsINC code: MMs01974326
Type: Tautomer
Formula: C17H22N2
SMILES:   n1c2c(cc(cc2)C)c(N2CCC(CC2)C)cc1C
InChI:   InChI=1/C17H22N2/c1-12-6-8-19(9-7-12)17-11-14(3)18-16-5-4-13(2)10-15(16)17/h4-5,10-12H,6-9H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.849 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.377 g/mol  logS: -3.95751  SlogP: 4.08794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0945374  Sterimol/B1: 1.969  Sterimol/B2: 3.59004  Sterimol/B3: 3.65585
  Sterimol/B4: 9.8117  Sterimol/L: 13.5506 
 
 Surface and Volume Properties
  Accessible surface: 511.535  Positive charged surface: 362.45  Negative charged surface: 145.473  Volume: 274.875
  Hydrophobic surface: 465.015  Hydrophilic surface: 46.52
 
 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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs01974325
IFLAB-ZINC00120805