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CHEMBRIDGE-ZINC04638864

 MMsINC code: MMs00773919
Type: Tautomer
Formula: C17H22N2
SMILES:   Nc1ccc(cc1)CCNC(Cc1ccccc1)C
InChI:   InChI=1/C17H22N2/c1-14(13-16-5-3-2-4-6-16)19-12-11-15-7-9-17(18)10-8-15/h2-10,14,19H,11-13,18H2,1H3/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.8115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.377 g/mol  logS: -3.06431  SlogP: 3.03204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0876262  Sterimol/B1: 1.99002  Sterimol/B2: 2.95557  Sterimol/B3: 4.20263
  Sterimol/B4: 8.52672  Sterimol/L: 14.6962 
 
 Surface and Volume Properties
  Accessible surface: 540.581  Positive charged surface: 353.866  Negative charged surface: 186.715  Volume: 283.5
  Hydrophobic surface: 448.012  Hydrophilic surface: 92.569
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs00773918
CHEMBRIDGE-ZINC04638864