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PUBCHEM-ZINC03739583

 MMsINC code: MMs03065865
Type: Neutral
Formula: C19H22N2
SMILES:   [nH]1c2c(cc(cc2)C)c(CCCCN)c1-c1ccccc1
InChI:   InChI=1/C19H22N2/c1-14-10-11-18-17(13-14)16(9-5-6-12-20)19(21-18)15-7-3-2-4-8-15/h2-4,7-8,10-11,13,21H,5-6,9,12,20H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.702 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.399 g/mol  logS: -4.67381  SlogP: 4.42469  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100586  Sterimol/B1: 3.34055  Sterimol/B2: 3.59316  Sterimol/B3: 5.48399
  Sterimol/B4: 6.53756  Sterimol/L: 14.2776 
 
 Surface and Volume Properties
  Accessible surface: 567.794  Positive charged surface: 375.644  Negative charged surface: 187.652  Volume: 300.375
  Hydrophobic surface: 477.735  Hydrophilic surface: 90.059
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03065866
PUBCHEM-ZINC03739583