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CHEMDIV-ZINC02714106

MMsINC code: MMs00885314

Type: Neutral
Formula: C26H22N4O
SMILES:   O(C)c1ccccc1CNc1ncnc2n(cc(c12)-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C26H22N4O/c1-31-23-15-9-8-12-20(23)16-27-25-24-22(19-10-4-2-5-11-19)17-30(26(24)29-18-28-25)21-13-6-3-7-14-21/h2-15,17-18H,16H2,1H3,(H,27,28,29)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=113.614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.489 g/mol  logS: -7.88495  SlogP: 5.9746  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10994  Sterimol/B1: 2.3858  Sterimol/B2: 5.22024  Sterimol/B3: 6.59069
  Sterimol/B4: 7.25858  Sterimol/L: 18.493 
 
 Surface and Volume Properties
  Accessible surface: 681.833  Positive charged surface: 433.394  Negative charged surface: 243.305  Volume: 402.875
  Hydrophobic surface: 608.745  Hydrophilic surface: 73.088
 
 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.