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AURORAFEINCHEMIE-ZINC00001425

 MMsINC code: MMs00445475
Type: Tautomer
Formula: C17H22N2
SMILES:   N(Cc1ccccc1)(CCN(C)C)c1ccccc1
InChI:   InChI=1/C17H22N2/c1-18(2)13-14-19(17-11-7-4-8-12-17)15-16-9-5-3-6-10-16/h3-12H,13-15H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.2901 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.377 g/mol  logS: -2.97808  SlogP: 3.5212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13246  Sterimol/B1: 2.71617  Sterimol/B2: 3.98776  Sterimol/B3: 4.27588
  Sterimol/B4: 8.13319  Sterimol/L: 13.5342 
 
 Surface and Volume Properties
  Accessible surface: 517.025  Positive charged surface: 358.979  Negative charged surface: 158.046  Volume: 284
  Hydrophobic surface: 502.633  Hydrophilic surface: 14.392
 
 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:


MMs00445474
AURORAFEINCHEMIE-ZINC00001425