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CHEMSTAR-ZINC01097988

 MMsINC code: MMs01077359
Type: Neutral
Formula: C26H22N4O2
SMILES:   O=C(NCc1cccnc1)c1ccccc1-c1ccccc1C(=O)NCc1cccnc1
InChI:   InChI=1/C26H22N4O2/c31-25(29-17-19-7-5-13-27-15-19)23-11-3-1-9-21(23)22-10-2-4-12-24(22)26(32)30-18-20-8-6-14-28-16-20/h1-16H,17-18H2,(H,29,31)(H,30,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.428 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.488 g/mol  logS: -5.12304  SlogP: 4.5364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.231185  Sterimol/B1: 2.28139  Sterimol/B2: 2.39676  Sterimol/B3: 7.47583
  Sterimol/B4: 10.4344  Sterimol/L: 15.8102 
 
 Surface and Volume Properties
  Accessible surface: 709.681  Positive charged surface: 466.366  Negative charged surface: 241.93  Volume: 411.5
  Hydrophobic surface: 632.416  Hydrophilic surface: 77.265
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.