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ASINEX-ZINC04230616

 MMsINC code: MMs00319828
Type: Tautomer
Formula: C18H26FN5
SMILES:   Fc1ccc(cc1)Cn1nnnc1C(N1CC(CCC1)C)C(C)C
InChI:   InChI=1/C18H26FN5/c1-13(2)17(23-10-4-5-14(3)11-23)18-20-21-22-24(18)12-15-6-8-16(19)9-7-15/h6-9,13-14,17H,4-5,10-12H2,1-3H3/t14-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.7976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.439 g/mol  logS: -2.68229  SlogP: 3.6514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.246929  Sterimol/B1: 2.47231  Sterimol/B2: 3.78696  Sterimol/B3: 5.28011
  Sterimol/B4: 9.48575  Sterimol/L: 12.573 
 
 Surface and Volume Properties
  Accessible surface: 539.199  Positive charged surface: 325.372  Negative charged surface: 181.753  Volume: 328.875
  Hydrophobic surface: 451.624  Hydrophilic surface: 87.575
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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Parent related molecule:


MMs00319827
ASINEX-ZINC04230616