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NCID-ZINC01749177

 MMsINC code: MMs02361636
Type: Neutral
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)=5.23242 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: 0.0293935  Sterimol/B1: 2.56857  Sterimol/B2: 2.98439  Sterimol/B3: 3.4154
  Sterimol/B4: 11.0893  Sterimol/L: 17.4897 
 
 Surface and Volume Properties
  Accessible surface: 660.194  Positive charged surface: 427.009  Negative charged surface: 233.185  Volume: 338.875
  Hydrophobic surface: 444.13  Hydrophilic surface: 216.064
 
 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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Ions/Tautomers related molecules


MMs02361637
NCID-ZINC01749177