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CHEMDIV-ZINC04792907

 MMsINC code: MMs00956651
Type: Neutral
Formula: C26H24N4O2
SMILES:   O=C1N(C)C(C(c2c1cccc2)C(=O)NCc1cccnc1)c1c2c(n(c1)C)cccc2
InChI:   InChI=1/C26H24N4O2/c1-29-16-21(18-9-5-6-12-22(18)29)24-23(25(31)28-15-17-8-7-13-27-14-17)19-10-3-4-11-20(19)26(32)30(24)2/h3-14,16,23-24H,15H2,1-2H3,(H,28,31)/t23-,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.1343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.504 g/mol  logS: -4.11759  SlogP: 4.5213  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.194956  Sterimol/B1: 4.05526  Sterimol/B2: 4.8411  Sterimol/B3: 6.56626
  Sterimol/B4: 7.27279  Sterimol/L: 17.0344 
 
 Surface and Volume Properties
  Accessible surface: 702.883  Positive charged surface: 472.987  Negative charged surface: 225.717  Volume: 414.25
  Hydrophobic surface: 627.5  Hydrophilic surface: 75.383
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.