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IBS-ZINC04663293

 MMsINC code: MMs01887995
Type: Neutral
Formula: C26H23N5O
SMILES:   O=C(\N=C(/Nc1ccc(cc1)-c1ccccc1)\Nc1nc(cc(n1)C)C)c1ccccc1
InChI:   InChI=1/C26H23N5O/c1-18-17-19(2)28-25(27-18)31-26(30-24(32)22-11-7-4-8-12-22)29-23-15-13-21(14-16-23)20-9-5-3-6-10-20/h3-17H,1-2H3,(H2,27,28,29,30,31,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.504 g/mol  logS: -8.05979  SlogP: 5.48084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00754735  Sterimol/B1: 2.18163  Sterimol/B2: 2.54511  Sterimol/B3: 2.93913
  Sterimol/B4: 12.6142  Sterimol/L: 19.1291 
 
 Surface and Volume Properties
  Accessible surface: 715.812  Positive charged surface: 384.908  Negative charged surface: 319.222  Volume: 413.75
  Hydrophobic surface: 635.851  Hydrophilic surface: 79.961
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.