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PUBCHEM-ZINC01624086

 MMsINC code: MMs02816610
Type: Neutral
Formula: C19H22N2O
SMILES:   OCC1n2c3C4N(C/C(/C1C4)=C\C)CCc3c1c2cccc1
InChI:   InChI=1/C19H22N2O/c1-2-12-10-20-8-7-14-13-5-3-4-6-16(13)21-18(11-22)15(12)9-17(20)19(14)21/h2-6,15,17-18,22H,7-11H2,1H3/b12-2+/t15-,17-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.398 g/mol  logS: -2.66664  SlogP: 3.24467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.452633  Sterimol/B1: 2.37197  Sterimol/B2: 4.51906  Sterimol/B3: 5.91465
  Sterimol/B4: 7.10615  Sterimol/L: 11.5193 
 
 Surface and Volume Properties
  Accessible surface: 498.154  Positive charged surface: 362.846  Negative charged surface: 131.379  Volume: 292.125
  Hydrophobic surface: 433.316  Hydrophilic surface: 64.838
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02816611
PUBCHEM-ZINC01624086