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PUBCHEM-ZINC05725873

 MMsINC code: MMs03360397
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)=58.8298 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: 0.106772  Sterimol/B1: 2.53273  Sterimol/B2: 3.34322  Sterimol/B3: 4.35777
  Sterimol/B4: 6.31007  Sterimol/L: 12.5677 
 
 Surface and Volume Properties
  Accessible surface: 442.705  Positive charged surface: 302.849  Negative charged surface: 139.856  Volume: 222
  Hydrophobic surface: 312.784  Hydrophilic surface: 129.921
 
 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


MMs03360398
PUBCHEM-ZINC05725873