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PUBCHEM-ZINC06075174

 MMsINC code: MMs03527911
Type: Neutral
Formula: C26H25ClFN7O2
SMILES:   Clc1ccc(N(C(C(=O)NC(C)(C)C)c2ccncc2)C(=O)Cn2nc(nn2)-c2ccc(F)
cc2)cc1
InChI:   InChI=1/C26H25ClFN7O2/c1-26(2,3)30-25(37)23(17-12-14-29-15-13-17)35(21-10-6-19(27)7-11-21)22(36)16-34-32-24(31-33-34)18-4-8-20(28)9-5-18/h4-15,23H,16H2,1-3H3,(H,30,37)/t23-/m0/s1

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Potential Energy
Epot(MMFF94)=160.106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 521.984 g/mol  logS: -6.4988  SlogP: 4.5787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110685  Sterimol/B1: 3.26524  Sterimol/B2: 4.09071  Sterimol/B3: 4.74888
  Sterimol/B4: 11.621  Sterimol/L: 18.6134 
 
 Surface and Volume Properties
  Accessible surface: 783.898  Positive charged surface: 437.469  Negative charged surface: 346.43  Volume: 466.5
  Hydrophobic surface: 626.644  Hydrophilic surface: 157.254
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.