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PUBCHEM-ZINC01852919

 MMsINC code: MMs02826756
Type: Neutral
Formula: C15H20N2
SMILES:   [nH]1cc(c2c1cccc2)CC1N(CCCC1)C
InChI:   InChI=1/C15H20N2/c1-17-9-5-4-6-13(17)10-12-11-16-15-8-3-2-7-14(12)15/h2-3,7-8,11,13,16H,4-6,9-10H2,1H3/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.2597 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.339 g/mol  logS: -2.36185  SlogP: 3.19467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113773  Sterimol/B1: 2.53314  Sterimol/B2: 2.82233  Sterimol/B3: 4.28373
  Sterimol/B4: 6.16321  Sterimol/L: 12.952 
 
 Surface and Volume Properties
  Accessible surface: 461.396  Positive charged surface: 335.972  Negative charged surface: 122.167  Volume: 245.5
  Hydrophobic surface: 412.318  Hydrophilic surface: 49.078
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02826757
PUBCHEM-ZINC01852919