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ASINEX-ZINC04847678

 MMsINC code: MMs00377736
Type: Neutral
Formula: C22H26FN5O
SMILES:   Fc1ccc(cc1)Cn1nnnc1C(N1CCC(CC1)C)c1ccc(OC)cc1
InChI:   InChI=1/C22H26FN5O/c1-16-11-13-27(14-12-16)21(18-5-9-20(29-2)10-6-18)22-24-25-26-28(22)15-17-3-7-19(23)8-4-17/h3-10,16,21H,11-15H2,1-2H3/t21-/m1/s1

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Potential Energy
Epot(MMFF94)=88.7281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.482 g/mol  logS: -4.08327  SlogP: 4.0523  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153841  Sterimol/B1: 2.10555  Sterimol/B2: 3.81876  Sterimol/B3: 5.37001
  Sterimol/B4: 10.7537  Sterimol/L: 16.7078 
 
 Surface and Volume Properties
  Accessible surface: 637.619  Positive charged surface: 397.464  Negative charged surface: 207.241  Volume: 382.125
  Hydrophobic surface: 566.851  Hydrophilic surface: 70.768
 
 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


MMs00377737
ASINEX-ZINC04847678