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PUBCHEM-ZINC02016996

 MMsINC code: MMs02852865
Type: Neutral
Formula: C16H22N2
SMILES:   n1(c2CCCCc2c2cc(ccc12)CN(C)C)C
InChI:   InChI=1/C16H22N2/c1-17(2)11-12-8-9-16-14(10-12)13-6-4-5-7-15(13)18(16)3/h8-10H,4-7,11H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.7575 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.366 g/mol  logS: -2.52905  SlogP: 3.74424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0553701  Sterimol/B1: 2.17172  Sterimol/B2: 3.04013  Sterimol/B3: 3.40617
  Sterimol/B4: 7.68708  Sterimol/L: 14.2538 
 
 Surface and Volume Properties
  Accessible surface: 493.522  Positive charged surface: 413.984  Negative charged surface: 75.0984  Volume: 267.5
  Hydrophobic surface: 479.088  Hydrophilic surface: 14.434
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Ions/Tautomers related molecules


MMs02852866
PUBCHEM-ZINC02016996