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PUBCHEM-ZINC06868983

 MMsINC code: MMs03883333
Type: Neutral
Formula: C19H24N2
SMILES:   n1(c2c(cc(cc2)CNCCCC)c2c1cccc2)CC
InChI:   InChI=1/C19H24N2/c1-3-5-12-20-14-15-10-11-19-17(13-15)16-8-6-7-9-18(16)21(19)4-2/h6-11,13,20H,3-5,12,14H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.9492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.415 g/mol  logS: -4.52738  SlogP: 5.2369  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0442547  Sterimol/B1: 2.21865  Sterimol/B2: 4.8087  Sterimol/B3: 5.08413
  Sterimol/B4: 5.47382  Sterimol/L: 17.4318 
 
 Surface and Volume Properties
  Accessible surface: 588.74  Positive charged surface: 391.585  Negative charged surface: 184.316  Volume: 308.25
  Hydrophobic surface: 522.295  Hydrophilic surface: 66.445
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03883334
PUBCHEM-ZINC06868983