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ASINEX-ZINC00885965

 MMsINC code: MMs00207961
Type: Neutral
Formula: C26H31FN6O3
SMILES:   Fc1ccc(cc1)C(N(C(=O)Cn1nc(nn1)-c1oc(cc1)C)C1CCCC1)C(=O)NC1CC
CC1
InChI:   InChI=1/C26H31FN6O3/c1-17-10-15-22(36-17)25-29-31-32(30-25)16-23(34)33(21-8-4-5-9-21)24(18-11-13-19(27)14-12-18)26(35)28-20-6-2-3-7-20/h10-15,20-21,24H,2-9,16H2,1H3,(H,28,35)/t24-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=209.354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 494.571 g/mol  logS: -6.00984  SlogP: 4.31382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116429  Sterimol/B1: 2.60328  Sterimol/B2: 6.21599  Sterimol/B3: 6.30206
  Sterimol/B4: 6.44818  Sterimol/L: 19.695 
 
 Surface and Volume Properties
  Accessible surface: 777.676  Positive charged surface: 479.163  Negative charged surface: 298.512  Volume: 458.5
  Hydrophobic surface: 654.112  Hydrophilic surface: 123.564
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.