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PUBCHEM-ZINC00715728

 MMsINC code: MMs02732577
Type: Neutral
Formula: C17H19N3
SMILES:   n1ccc(cc1)-c1c2c(n(c1)CCN(C)C)cccc2
InChI:   InChI=1/C17H19N3/c1-19(2)11-12-20-13-16(14-7-9-18-10-8-14)15-5-3-4-6-17(15)20/h3-10,13H,11-12H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.2265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.36 g/mol  logS: -2.63492  SlogP: 3.5313  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0864774  Sterimol/B1: 2.70326  Sterimol/B2: 4.11393  Sterimol/B3: 4.20764
  Sterimol/B4: 6.1097  Sterimol/L: 14.688 
 
 Surface and Volume Properties
  Accessible surface: 518.65  Positive charged surface: 391.289  Negative charged surface: 122.696  Volume: 282.25
  Hydrophobic surface: 489.255  Hydrophilic surface: 29.395
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs02732578
PUBCHEM-ZINC00715728