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ASINEX-ZINC00080833

 MMsINC code: MMs00071120
Type: Neutral
Formula: C19H21N3O2
SMILES:   OCc1nc2c(n1CC(=O)N(C(C)C)c1ccccc1)cccc2
InChI:   InChI=1/C19H21N3O2/c1-14(2)22(15-8-4-3-5-9-15)19(24)12-21-17-11-7-6-10-16(17)20-18(21)13-23/h3-11,14,23H,12-13H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.015 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.396 g/mol  logS: -3.84629  SlogP: 3.503  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.246836  Sterimol/B1: 3.04497  Sterimol/B2: 3.21684  Sterimol/B3: 7.18528
  Sterimol/B4: 7.50758  Sterimol/L: 14.8876 
 
 Surface and Volume Properties
  Accessible surface: 566.871  Positive charged surface: 345.953  Negative charged surface: 220.917  Volume: 317.75
  Hydrophobic surface: 436.995  Hydrophilic surface: 129.876
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.