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PUBCHEM-ZINC06160039

 MMsINC code: MMs03571170
Type: Neutral
Formula: C16H21N3
SMILES:   [nH]1ncc(CN2CCC(CC2)C)c1-c1ccccc1
InChI:   InChI=1/C16H21N3/c1-13-7-9-19(10-8-13)12-15-11-17-18-16(15)14-5-3-2-4-6-14/h2-6,11,13H,7-10,12H2,1H3,(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.0236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.365 g/mol  logS: -3.35692  SlogP: 3.575  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130017  Sterimol/B1: 2.21997  Sterimol/B2: 4.14495  Sterimol/B3: 4.67482
  Sterimol/B4: 6.60889  Sterimol/L: 13.4021 
 
 Surface and Volume Properties
  Accessible surface: 484.796  Positive charged surface: 344.772  Negative charged surface: 140.024  Volume: 271.125
  Hydrophobic surface: 397.931  Hydrophilic surface: 86.865
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03571171
PUBCHEM-ZINC06160039