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ASINEX-ZINC04907816

 MMsINC code: MMs00402313
Type: Neutral
Formula: C16H19N3O3
SMILES:   O1CCCC1CNC(=O)Nc1cnc2c(cc(cc2)C)c1O
InChI:   InChI=1/C16H19N3O3/c1-10-4-5-13-12(7-10)15(20)14(9-17-13)19-16(21)18-8-11-3-2-6-22-11/h4-5,7,9,11H,2-3,6,8H2,1H3,(H,17,20)(H2,18,19,21)/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.2507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.346 g/mol  logS: -2.82372  SlogP: 2.54932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0229583  Sterimol/B1: 2.74644  Sterimol/B2: 3.08009  Sterimol/B3: 3.85565
  Sterimol/B4: 5.55116  Sterimol/L: 19.0008 
 
 Surface and Volume Properties
  Accessible surface: 563.294  Positive charged surface: 407.708  Negative charged surface: 149.911  Volume: 287.125
  Hydrophobic surface: 431.232  Hydrophilic surface: 132.062
 
 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.