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PUBCHEM-ZINC06553780

 MMsINC code: MMs03792530
Type: Neutral
Formula: C19H21N3
SMILES:   [nH]1ncc(CNCCc2ccccc2)c1-c1ccc(cc1)C
InChI:   InChI=1/C19H21N3/c1-15-7-9-17(10-8-15)19-18(14-21-22-19)13-20-12-11-16-5-3-2-4-6-16/h2-10,14,20H,11-13H2,1H3,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.3965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.398 g/mol  logS: -4.25989  SlogP: 3.98379  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0704037  Sterimol/B1: 1.969  Sterimol/B2: 3.45441  Sterimol/B3: 3.48856
  Sterimol/B4: 10.0468  Sterimol/L: 14.6397 
 
 Surface and Volume Properties
  Accessible surface: 583.079  Positive charged surface: 376.283  Negative charged surface: 206.796  Volume: 313
  Hydrophobic surface: 507.918  Hydrophilic surface: 75.161
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules


MMs03792531
PUBCHEM-ZINC06553780