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ASINEX-ZINC04904435

 MMsINC code: MMs00400403
Type: Tautomer
Formula: C16H23N3O3
SMILES:   Oc1c(cccc1C)C(=O)NN\C(=C\C(=O)NCC(C)C)\C
InChI:   InChI=1/C16H23N3O3/c1-10(2)9-17-14(20)8-12(4)18-19-16(22)13-7-5-6-11(3)15(13)21/h5-8,10,18,21H,9H2,1-4H3,(H,17,20)(H,19,22)/b12-8+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.8403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.378 g/mol  logS: -2.50887  SlogP: 1.61102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0195929  Sterimol/B1: 3.11661  Sterimol/B2: 3.31644  Sterimol/B3: 3.67701
  Sterimol/B4: 7.08437  Sterimol/L: 17.9826 
 
 Surface and Volume Properties
  Accessible surface: 600.602  Positive charged surface: 384.25  Negative charged surface: 216.352  Volume: 305.25
  Hydrophobic surface: 434.182  Hydrophilic surface: 166.42
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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:


MMs00400402
ASINEX-ZINC04904435