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PUBCHEM-ZINC04202847

 MMsINC code: MMs03099115
Type: Neutral
Formula: C19H20N2O2
SMILES:   O(C(=O)c1[nH]c2c(cccc2)c1C(NC)c1ccccc1)CC
InChI:   InChI=1/C19H20N2O2/c1-3-23-19(22)18-16(14-11-7-8-12-15(14)21-18)17(20-2)13-9-5-4-6-10-13/h4-12,17,20-21H,3H2,1-2H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.0054 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.381 g/mol  logS: -4.04504  SlogP: 3.7489  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.259165  Sterimol/B1: 3.40213  Sterimol/B2: 5.88547  Sterimol/B3: 6.00883
  Sterimol/B4: 6.28871  Sterimol/L: 14.081 
 
 Surface and Volume Properties
  Accessible surface: 568.852  Positive charged surface: 377.691  Negative charged surface: 188.802  Volume: 311.5
  Hydrophobic surface: 484.376  Hydrophilic surface: 84.476
 
 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


MMs03099116
PUBCHEM-ZINC04202847