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PUBCHEM-ZINC03638172

 MMsINC code: MMs03030360
Type: Tautomer
Formula: C18H18N2O2
SMILES:   OC=1N(N(C(=O)C=1CCC)c1ccccc1)c1ccccc1
InChI:   InChI=1/C18H18N2O2/c1-2-9-16-17(21)19(14-10-5-3-6-11-14)20(18(16)22)15-12-7-4-8-13-15/h3-8,10-13,21H,2,9H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.8319 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.354 g/mol  logS: -4.5098  SlogP: 4.0245  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0863475  Sterimol/B1: 3.11366  Sterimol/B2: 3.54981  Sterimol/B3: 5.55393
  Sterimol/B4: 6.11614  Sterimol/L: 13.5591 
 
 Surface and Volume Properties
  Accessible surface: 532.327  Positive charged surface: 323.836  Negative charged surface: 208.49  Volume: 293.5
  Hydrophobic surface: 447.017  Hydrophilic surface: 85.31
 
 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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Parent related molecule:


MMs03030359
PUBCHEM-ZINC03638172