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CHEMDIV-ZINC02140176

 MMsINC code: MMs00871096
Type: Neutral
Formula: C19H22N2O2
SMILES:   O1c2c(cccc2)C(c2c1cccc2)C(=O)NCCCN(C)C
InChI:   InChI=1/C19H22N2O2/c1-21(2)13-7-12-20-19(22)18-14-8-3-5-10-16(14)23-17-11-6-4-9-15(17)18/h3-6,8-11,18H,7,12-13H2,1-2H3,(H,20,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.0933 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.397 g/mol  logS: -3.88355  SlogP: 2.9921  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0686344  Sterimol/B1: 2.18974  Sterimol/B2: 4.78562  Sterimol/B3: 5.18512
  Sterimol/B4: 6.64415  Sterimol/L: 16.6596 
 
 Surface and Volume Properties
  Accessible surface: 583.468  Positive charged surface: 419.429  Negative charged surface: 164.039  Volume: 314
  Hydrophobic surface: 553.39  Hydrophilic surface: 30.078
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs00871097
CHEMDIV-ZINC02140176