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PUBCHEM-ZINC04189086

 MMsINC code: MMs03097648
Type: Neutral
Formula: C26H24ClN5O2
SMILES:   Clc1cc(-n2nc(C)c(-c3ccccc3)c2NC(=O)CCC(=O)NCc2cccnc2)ccc1
InChI:   InChI=1/C26H24ClN5O2/c1-18-25(20-8-3-2-4-9-20)26(32(31-18)22-11-5-10-21(27)15-22)30-24(34)13-12-23(33)29-17-19-7-6-14-28-16-19/h2-11,14-16H,12-13,17H2,1H3,(H,29,33)(H,30,34)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 473.964 g/mol  logS: -5.97237  SlogP: 5.19762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0655029  Sterimol/B1: 3.24038  Sterimol/B2: 3.35891  Sterimol/B3: 5.12371
  Sterimol/B4: 10.141  Sterimol/L: 19.2004 
 
 Surface and Volume Properties
  Accessible surface: 784.077  Positive charged surface: 468.483  Negative charged surface: 315.594  Volume: 445.75
  Hydrophobic surface: 688.828  Hydrophilic surface: 95.249
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.