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CHEMBRIDGE-ZINC03684390

 MMsINC code: MMs00754662
Type: Tautomer
Formula: C19H21N3
SMILES:   [nH]1cc(c2c1cccc2)CN1CCN(CC1)c1ccccc1
InChI:   InChI=1/C19H21N3/c1-2-6-17(7-3-1)22-12-10-21(11-13-22)15-16-14-20-19-9-5-4-8-18(16)19/h1-9,14,20H,10-13,15H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.398 g/mol  logS: -3.41682  SlogP: 3.7565  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0776704  Sterimol/B1: 2.80535  Sterimol/B2: 3.51729  Sterimol/B3: 4.28593
  Sterimol/B4: 5.92303  Sterimol/L: 15.6307 
 
 Surface and Volume Properties
  Accessible surface: 540.963  Positive charged surface: 352.12  Negative charged surface: 186.609  Volume: 301.625
  Hydrophobic surface: 470.79  Hydrophilic surface: 70.173
 
 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:


MMs00754661
CHEMBRIDGE-ZINC03684390