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PUBCHEM-ZINC05816532

 MMsINC code: MMs03395614
Type: Neutral
Formula: C18H21N3O4
SMILES:   O1CCCC1C\N=C(\C)/C=1C(=O)NC(=O)N(Cc2ccccc2)C=1O
InChI:   InChI=1/C18H21N3O4/c1-12(19-10-14-8-5-9-25-14)15-16(22)20-18(24)21(17(15)23)11-13-6-3-2-4-7-13/h2-4,6-7,14,23H,5,8-11H2,1H3,(H,20,22,24)/b19-12+/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=43.9896 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.383 g/mol  logS: -3.17634  SlogP: 2.4143  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0710396  Sterimol/B1: 2.09012  Sterimol/B2: 3.56761  Sterimol/B3: 5.66379
  Sterimol/B4: 5.88112  Sterimol/L: 17.701 
 
 Surface and Volume Properties
  Accessible surface: 593.828  Positive charged surface: 402.697  Negative charged surface: 191.131  Volume: 322.25
  Hydrophobic surface: 444.358  Hydrophilic surface: 149.47
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs03395615
PUBCHEM-ZINC05816532