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PUBCHEM-ZINC05808489

 MMsINC code: MMs03394169
Type: Neutral
Formula: C13H18N2
SMILES:   N1C2C(CC1)CN(c1c2cccc1)CC
InChI:   InChI=1/C13H18N2/c1-2-15-9-10-7-8-14-13(10)11-5-3-4-6-12(11)15/h3-6,10,13-14H,2,7-9H2,1H3/t10-,13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.3455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.301 g/mol  logS: -1.95578  SlogP: 2.2726  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108425  Sterimol/B1: 1.97301  Sterimol/B2: 3.18657  Sterimol/B3: 3.35424
  Sterimol/B4: 8.84681  Sterimol/L: 10.6339 
 
 Surface and Volume Properties
  Accessible surface: 407.984  Positive charged surface: 303.582  Negative charged surface: 104.402  Volume: 215.375
  Hydrophobic surface: 356.682  Hydrophilic surface: 51.302
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03394170
PUBCHEM-ZINC05808489