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ASINEX-ZINC04985921

 MMsINC code: MMs00422895
Type: Neutral
Formula: C18H23FN4O
SMILES:   Fc1ccccc1C(n1nnc(c1)C(=O)NC1CCCCC1C)C
InChI:   InChI=1/C18H23FN4O/c1-12-7-3-6-10-16(12)20-18(24)17-11-23(22-21-17)13(2)14-8-4-5-9-15(14)19/h4-5,8-9,11-13,16H,3,6-7,10H2,1-2H3,(H,20,24)/t12-,13+,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.4707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.407 g/mol  logS: -3.59724  SlogP: 3.4305  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0770719  Sterimol/B1: 2.17544  Sterimol/B2: 3.69796  Sterimol/B3: 3.87602
  Sterimol/B4: 7.38812  Sterimol/L: 16.2461 
 
 Surface and Volume Properties
  Accessible surface: 590.293  Positive charged surface: 354.372  Negative charged surface: 235.921  Volume: 322.25
  Hydrophobic surface: 470.776  Hydrophilic surface: 119.517
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.