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PUBCHEM-ZINC06279914

 MMsINC code: MMs03655159
Type: Neutral
Formula: C27H28ClN7O2
SMILES:   Clc1ccc(N(C(C(=O)NC(C)(C)C)c2ccncc2)C(=O)Cn2nc(nn2)-c2ccc(cc
2)C)cc1
InChI:   InChI=1/C27H28ClN7O2/c1-18-5-7-20(8-6-18)25-31-33-34(32-25)17-23(36)35(22-11-9-21(28)10-12-22)24(19-13-15-29-16-14-19)26(37)30-27(2,3)4/h5-16,24H,17H2,1-4H3,(H,30,37)/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=164.85 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 518.021 g/mol  logS: -6.67774  SlogP: 4.74802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0887136  Sterimol/B1: 4.03816  Sterimol/B2: 4.87287  Sterimol/B3: 6.45692
  Sterimol/B4: 8.30529  Sterimol/L: 19.431 
 
 Surface and Volume Properties
  Accessible surface: 806.908  Positive charged surface: 473.635  Negative charged surface: 333.273  Volume: 484
  Hydrophobic surface: 648.574  Hydrophilic surface: 158.334
 
 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.