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PUBCHEM-ZINC01995692

 MMsINC code: MMs02838883
Type: Neutral
Formula: C18H22N2O2
SMILES:   O(C(CCN(C)C)c1ccccc1)C(=O)Nc1ccccc1
InChI:   InChI=1/C18H22N2O2/c1-20(2)14-13-17(15-9-5-3-6-10-15)22-18(21)19-16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3,(H,19,21)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.8885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.386 g/mol  logS: -3.53135  SlogP: 4.0236  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108705  Sterimol/B1: 2.84622  Sterimol/B2: 3.51686  Sterimol/B3: 4.76046
  Sterimol/B4: 9.19979  Sterimol/L: 15.3143 
 
 Surface and Volume Properties
  Accessible surface: 591.911  Positive charged surface: 409.266  Negative charged surface: 182.645  Volume: 309.875
  Hydrophobic surface: 548.251  Hydrophilic surface: 43.66
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02838884
PUBCHEM-ZINC01995692