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NCID-ZINC01749177

 MMsINC code: MMs02361637
Type: Tautomer
Formula: C19H23N3O3
SMILES:   O=C1NC(=NC(\C=C/C(OCC)=O)=C1CCCCc1ccccc1)N
InChI:   InChI=1/C19H23N3O3/c1-2-25-17(23)13-12-16-15(18(24)22-19(20)21-16)11-7-6-10-14-8-4-3-5-9-14/h3-5,8-9,12-13H,2,6-7,10-11H2,1H3,(H3,20,21,22,24)/b13-12-

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Potential Energy
Epot(MMFF94)=46.3499 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.411 g/mol  logS: -5.21858  SlogP: 2.21727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0363365  Sterimol/B1: 2.50498  Sterimol/B2: 2.79303  Sterimol/B3: 3.9386
  Sterimol/B4: 8.44734  Sterimol/L: 19.1322 
 
 Surface and Volume Properties
  Accessible surface: 644.54  Positive charged surface: 419.596  Negative charged surface: 224.944  Volume: 337.5
  Hydrophobic surface: 458.318  Hydrophilic surface: 186.222
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs02361636
NCID-ZINC01749177