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PUBCHEM-ZINC04202598

 MMsINC code: MMs03098899
Type: Neutral
Formula: C19H22N2
SMILES:   N1c2c(cccc2)C(C1c1ccccc1)C1CCNCC1
InChI:   InChI=1/C19H22N2/c1-2-6-15(7-3-1)19-18(14-10-12-20-13-11-14)16-8-4-5-9-17(16)21-19/h1-9,14,18-21H,10-13H2/t18-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.461 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.399 g/mol  logS: -3.40332  SlogP: 4.0321  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.199308  Sterimol/B1: 2.58119  Sterimol/B2: 3.16384  Sterimol/B3: 4.91062
  Sterimol/B4: 7.46854  Sterimol/L: 12.7925 
 
 Surface and Volume Properties
  Accessible surface: 485.365  Positive charged surface: 344.825  Negative charged surface: 140.54  Volume: 289.375
  Hydrophobic surface: 433.001  Hydrophilic surface: 52.364
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03098900
PUBCHEM-ZINC04202598