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PUBCHEM-ZINC04202987

 MMsINC code: MMs03099276
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.4334 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: 0.133638  Sterimol/B1: 2.18009  Sterimol/B2: 3.26888  Sterimol/B3: 3.40819
  Sterimol/B4: 8.7224  Sterimol/L: 11.0278 
 
 Surface and Volume Properties
  Accessible surface: 412.481  Positive charged surface: 302.571  Negative charged surface: 109.91  Volume: 215.625
  Hydrophobic surface: 359.311  Hydrophilic surface: 53.17
 
 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


MMs03099277
PUBCHEM-ZINC04202987