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ASINEX-ZINC04907356

 MMsINC code: MMs00402170
Type: Neutral
Formula: C16H18N4O3
SMILES:   Oc1c2c(ncc1NC(=O)N1CC(CCC1)C(=O)N)cccc2
InChI:   InChI=1/C16H18N4O3/c17-15(22)10-4-3-7-20(9-10)16(23)19-13-8-18-12-6-2-1-5-11(12)14(13)21/h1-2,5-6,8,10H,3-4,7,9H2,(H2,17,22)(H,18,21)(H,19,23)/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.9324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.345 g/mol  logS: -2.13621  SlogP: 1.6696  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0240927  Sterimol/B1: 2.50686  Sterimol/B2: 3.58939  Sterimol/B3: 4.12883
  Sterimol/B4: 4.83362  Sterimol/L: 17.1592 
 
 Surface and Volume Properties
  Accessible surface: 537.043  Positive charged surface: 363.485  Negative charged surface: 168.151  Volume: 288.125
  Hydrophobic surface: 349.618  Hydrophilic surface: 187.425
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: no related molecules available.