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PUBCHEM-ZINC01852924

 MMsINC code: MMs02826758
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.5749 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: 0.155745  Sterimol/B1: 2.18967  Sterimol/B2: 2.6693  Sterimol/B3: 4.73887
  Sterimol/B4: 6.11109  Sterimol/L: 12.7835 
 
 Surface and Volume Properties
  Accessible surface: 455.157  Positive charged surface: 332.854  Negative charged surface: 118.891  Volume: 246.5
  Hydrophobic surface: 410.882  Hydrophilic surface: 44.275
 
 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


MMs02826759
PUBCHEM-ZINC01852924