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ASINEX-ZINC04385907

 MMsINC code: MMs00330569
Type: Neutral
Formula: C18H23N3O4
SMILES:   OC1(Cc2[nH]nc(O)c2C(C1C(OC)=O)c1ccc(N(C)C)cc1)C
InChI:   InChI=1/C18H23N3O4/c1-18(24)9-12-14(16(22)20-19-12)13(15(18)17(23)25-4)10-5-7-11(8-6-10)21(2)3/h5-8,13,15,24H,9H2,1-4H3,(H2,19,20,22)/t13-,15+,18+/m0/s1

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Potential Energy
Epot(MMFF94)=121.353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.399 g/mol  logS: -2.00124  SlogP: 1.40947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.202007  Sterimol/B1: 2.53206  Sterimol/B2: 3.91989  Sterimol/B3: 6.14577
  Sterimol/B4: 6.9137  Sterimol/L: 14.143 
 
 Surface and Volume Properties
  Accessible surface: 558.079  Positive charged surface: 434.735  Negative charged surface: 123.344  Volume: 322.75
  Hydrophobic surface: 379.273  Hydrophilic surface: 178.806
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00330570
ASINEX-ZINC04385907