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PUBCHEM-ZINC02007504

 MMsINC code: MMs02847133
Type: Neutral
Formula: C18H22N2O2
SMILES:   O(c1cc(C)c(NC(=O)CNCCC)cc1)c1ccccc1
InChI:   InChI=1/C18H22N2O2/c1-3-11-19-13-18(21)20-17-10-9-16(12-14(17)2)22-15-7-5-4-6-8-15/h4-10,12,19H,3,11,13H2,1-2H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.5625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.386 g/mol  logS: -3.82607  SlogP: 3.72542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0374977  Sterimol/B1: 3.09622  Sterimol/B2: 3.58958  Sterimol/B3: 3.78563
  Sterimol/B4: 5.67346  Sterimol/L: 20.12 
 
 Surface and Volume Properties
  Accessible surface: 610.495  Positive charged surface: 401.002  Negative charged surface: 209.493  Volume: 309.25
  Hydrophobic surface: 532.181  Hydrophilic surface: 78.314
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02847134
PUBCHEM-ZINC02007504