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ASINEX-ZINC04903239

 MMsINC code: MMs00399814
Type: Neutral
Formula: C21H21FN6O
SMILES:   Fc1ccc(cc1)C(n1nnc(c1)C(=O)NCCCc1[nH]c2c(n1)cccc2)C
InChI:   InChI=1/C21H21FN6O/c1-14(15-8-10-16(22)11-9-15)28-13-19(26-27-28)21(29)23-12-4-7-20-24-17-5-2-3-6-18(17)25-20/h2-3,5-6,8-11,13-14H,4,7,12H2,1H3,(H,23,29)(H,24,25)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.1968 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.438 g/mol  logS: -4.20699  SlogP: 3.36087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0392079  Sterimol/B1: 2.1625  Sterimol/B2: 2.76318  Sterimol/B3: 5.49817
  Sterimol/B4: 6.60176  Sterimol/L: 21.4615 
 
 Surface and Volume Properties
  Accessible surface: 699.139  Positive charged surface: 409.022  Negative charged surface: 290.118  Volume: 367.875
  Hydrophobic surface: 533.549  Hydrophilic surface: 165.59
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.