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ASINEX-ZINC04386754

 MMsINC code: MMs00331415
Type: Neutral
Formula: C19H19N3O2
SMILES:   O1CCCC1C(=O)Nc1cc(ccc1C)-c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C19H19N3O2/c1-12-8-9-13(18-20-14-5-2-3-6-15(14)21-18)11-16(12)22-19(23)17-7-4-10-24-17/h2-3,5-6,8-9,11,17H,4,7,10H2,1H3,(H,20,21)(H,22,23)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.4053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.38 g/mol  logS: -5.54782  SlogP: 3.65582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0177761  Sterimol/B1: 2.35227  Sterimol/B2: 2.94  Sterimol/B3: 3.33931
  Sterimol/B4: 9.00045  Sterimol/L: 17.505 
 
 Surface and Volume Properties
  Accessible surface: 590.617  Positive charged surface: 375.367  Negative charged surface: 215.249  Volume: 312
  Hydrophobic surface: 508.731  Hydrophilic surface: 81.886
 
 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.