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PUBCHEM-ZINC03698460

 MMsINC code: MMs03047561
Type: Neutral
Formula: C13H18N2
SMILES:   [nH]1c2c(c(c1)CCCN)c(ccc2C)C
InChI:   InChI=1/C13H18N2/c1-9-5-6-10(2)13-12(9)11(8-15-13)4-3-7-14/h5-6,8,15H,3-4,7,14H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.4028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.301 g/mol  logS: -2.23733  SlogP: 2.67601  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0729386  Sterimol/B1: 2.49195  Sterimol/B2: 2.56797  Sterimol/B3: 3.7945
  Sterimol/B4: 6.80471  Sterimol/L: 13.4651 
 
 Surface and Volume Properties
  Accessible surface: 434.345  Positive charged surface: 296.761  Negative charged surface: 133.116  Volume: 221.375
  Hydrophobic surface: 327.54  Hydrophilic surface: 106.805
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03047562
PUBCHEM-ZINC03698460