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PUBCHEM-ZINC03638542

 MMsINC code: MMs03030478
Type: Neutral
Formula: C19H20N2O
SMILES:   O(C)c1cc2c3c([nH]c2cc1)C(NCC3)Cc1ccccc1
InChI:   InChI=1/C19H20N2O/c1-22-14-7-8-17-16(12-14)15-9-10-20-18(19(15)21-17)11-13-5-3-2-4-6-13/h2-8,12,18,20-21H,9-11H2,1H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.2693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.382 g/mol  logS: -3.63182  SlogP: 3.70144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.035071  Sterimol/B1: 3.12562  Sterimol/B2: 3.49996  Sterimol/B3: 4.09181
  Sterimol/B4: 5.25693  Sterimol/L: 18.3325 
 
 Surface and Volume Properties
  Accessible surface: 548.068  Positive charged surface: 380.395  Negative charged surface: 161.444  Volume: 298.75
  Hydrophobic surface: 507.798  Hydrophilic surface: 40.27
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs03030479
PUBCHEM-ZINC03638542