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ASINEX-ZINC04873684

 MMsINC code: MMs00391319
Type: Tautomer
Formula: C21H25FN6
SMILES:   Fc1ccc(cc1)Cn1nnnc1C(N1CCN(CC1)CC)c1ccccc1
InChI:   InChI=1/C21H25FN6/c1-2-26-12-14-27(15-13-26)20(18-6-4-3-5-7-18)21-23-24-25-28(21)16-17-8-10-19(22)11-9-17/h3-11,20H,2,12-16H2,1H3/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.511 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.471 g/mol  logS: -3.13746  SlogP: 2.9493  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102153  Sterimol/B1: 3.53617  Sterimol/B2: 4.54763  Sterimol/B3: 4.59457
  Sterimol/B4: 6.85253  Sterimol/L: 17.3012 
 
 Surface and Volume Properties
  Accessible surface: 619.113  Positive charged surface: 389.976  Negative charged surface: 197.269  Volume: 369.625
  Hydrophobic surface: 560.917  Hydrophilic surface: 58.196
 
 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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Parent related molecule:


MMs00391318
ASINEX-ZINC04873684