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ASINEX-ZINC04985800

 MMsINC code: MMs00422835
Type: Neutral
Formula: C16H22FN5O
SMILES:   Fc1ccc(cc1)C(n1nnc(c1)C(=O)NCCN(C)C)CC
InChI:   InChI=1/C16H22FN5O/c1-4-15(12-5-7-13(17)8-6-12)22-11-14(19-20-22)16(23)18-9-10-21(2)3/h5-8,11,15H,4,9-10H2,1-3H3,(H,18,23)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.3828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.384 g/mol  logS: -2.02399  SlogP: 1.8035  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0564363  Sterimol/B1: 2.29521  Sterimol/B2: 2.66388  Sterimol/B3: 4.50483
  Sterimol/B4: 7.70678  Sterimol/L: 17.0717 
 
 Surface and Volume Properties
  Accessible surface: 600.298  Positive charged surface: 403.142  Negative charged surface: 197.156  Volume: 309.5
  Hydrophobic surface: 469.847  Hydrophilic surface: 130.451
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00422836
ASINEX-ZINC04985800