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CHEMDIV-ZINC02714051

 MMsINC code: MMs00885305
Type: Neutral
Formula: C26H22N4O
SMILES:   O(C)c1ccc(cc1)CNc1ncnc2n(cc(c12)-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C26H22N4O/c1-31-22-14-12-19(13-15-22)16-27-25-24-23(20-8-4-2-5-9-20)17-30(26(24)29-18-28-25)21-10-6-3-7-11-21/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)=114.28 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: 0.0558844  Sterimol/B1: 2.4962  Sterimol/B2: 4.82137  Sterimol/B3: 5.49376
  Sterimol/B4: 6.18531  Sterimol/L: 20.3869 
 
 Surface and Volume Properties
  Accessible surface: 691.587  Positive charged surface: 449.386  Negative charged surface: 237.063  Volume: 403.125
  Hydrophobic surface: 609.492  Hydrophilic surface: 82.095
 
 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.