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IBS-ZINC04980222

 MMsINC code: MMs01909745
Type: Neutral
Formula: C26H26N4O
SMILES:   O=C(N\N=C(\C)/c1cc2c(cc1)cccc2)c1[nH]nc(c1)-c1ccc(cc1)CC(C)C
InChI:   InChI=1/C26H26N4O/c1-17(2)14-19-8-10-21(11-9-19)24-16-25(29-28-24)26(31)30-27-18(3)22-13-12-20-6-4-5-7-23(20)15-22/h4-13,15-17H,14H2,1-3H3,(H,28,29)(H,30,31)/b27-18-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.221 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.521 g/mol  logS: -8.72591  SlogP: 5.58237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0225859  Sterimol/B1: 3.37092  Sterimol/B2: 3.96305  Sterimol/B3: 5.85305
  Sterimol/B4: 6.21586  Sterimol/L: 21.5441 
 
 Surface and Volume Properties
  Accessible surface: 734.764  Positive charged surface: 416.608  Negative charged surface: 307.452  Volume: 417.375
  Hydrophobic surface: 580.989  Hydrophilic surface: 153.775
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.