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PUBCHEM-ZINC05725865

 MMsINC code: MMs03360391
Type: Neutral
Formula: C13H18N2
SMILES:   N1c2c(cccc2)C(CCN)C1CC=C
InChI:   InChI=1/C13H18N2/c1-2-5-12-11(8-9-14)10-6-3-4-7-13(10)15-12/h2-4,6-7,11-12,15H,1,5,8-9,14H2/t11-,12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.2002 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.301 g/mol  logS: -1.8245  SlogP: 2.4892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0899544  Sterimol/B1: 2.79216  Sterimol/B2: 3.55514  Sterimol/B3: 4.9047
  Sterimol/B4: 6.00828  Sterimol/L: 12.939 
 
 Surface and Volume Properties
  Accessible surface: 439.526  Positive charged surface: 294.613  Negative charged surface: 144.913  Volume: 220
  Hydrophobic surface: 303.089  Hydrophilic surface: 136.437
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03360392
PUBCHEM-ZINC05725865