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PUBCHEM-ZINC02494729

 MMsINC code: MMs02889536
Type: Neutral
Formula: C15H20N2
SMILES:   n1c2c(cccc2)c(cc1)CN(CCCC)C
InChI:   InChI=1/C15H20N2/c1-3-4-11-17(2)12-13-9-10-16-15-8-6-5-7-14(13)15/h5-10H,3-4,11-12H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.4216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.339 g/mol  logS: -2.88907  SlogP: 3.7331  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0773369  Sterimol/B1: 2.38014  Sterimol/B2: 4.07541  Sterimol/B3: 4.1601
  Sterimol/B4: 5.55933  Sterimol/L: 14.5541 
 
 Surface and Volume Properties
  Accessible surface: 478.259  Positive charged surface: 354.254  Negative charged surface: 120.473  Volume: 252.75
  Hydrophobic surface: 428.531  Hydrophilic surface: 49.728
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs02889537
PUBCHEM-ZINC02494729