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ASINEX-ZINC04873500

 MMsINC code: MMs00391244
Type: Neutral
Formula: C21H25FN6O2
SMILES:   Fc1ccc(cc1)Cn1nnnc1C(N1CCN(CC1)C(=O)c1occc1)CCC
InChI:   InChI=1/C21H25FN6O2/c1-2-4-18(20-23-24-25-28(20)15-16-6-8-17(22)9-7-16)26-10-12-27(13-11-26)21(29)19-5-3-14-30-19/h3,5-9,14,18H,2,4,10-13,15H2,1H3/t18-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.108 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.469 g/mol  logS: -3.77471  SlogP: 3.1146  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188287  Sterimol/B1: 2.28164  Sterimol/B2: 2.8634  Sterimol/B3: 6.48741
  Sterimol/B4: 10.6061  Sterimol/L: 15.5108 
 
 Surface and Volume Properties
  Accessible surface: 651.994  Positive charged surface: 375.104  Negative charged surface: 243.281  Volume: 384
  Hydrophobic surface: 555.837  Hydrophilic surface: 96.157
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00391245
ASINEX-ZINC04873500