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CHEMSTAR-ZINC04122938

 MMsINC code: MMs01107565
Type: Neutral
Formula: C26H26ClN5O
SMILES:   Clc1ccc(cc1)\C=C\C(=O)Nc1cc2nn(nc2cc1C)-c1ccc(N(CC)CC)cc1
InChI:   InChI=1/C26H26ClN5O/c1-4-31(5-2)21-11-13-22(14-12-21)32-29-24-16-18(3)23(17-25(24)30-32)28-26(33)15-8-19-6-9-20(27)10-7-19/h6-17H,4-5H2,1-3H3,(H,28,33)/b15-8+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 459.981 g/mol  logS: -6.82693  SlogP: 5.88042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0109452  Sterimol/B1: 2.14176  Sterimol/B2: 4.33145  Sterimol/B3: 5.73777
  Sterimol/B4: 6.22885  Sterimol/L: 25.1188 
 
 Surface and Volume Properties
  Accessible surface: 800.753  Positive charged surface: 430.287  Negative charged surface: 370.466  Volume: 444.75
  Hydrophobic surface: 656.767  Hydrophilic surface: 143.986
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.