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CHEMDIV-ZINC02947904

 MMsINC code: MMs00896595
Type: Neutral
Formula: C22H22N4O2
SMILES:   O=C1N=C2N(N(c3c2cccc3)C(C(=O)NC(C)c2ccccc2)C)C(=C1)C
InChI:   InChI=1/C22H22N4O2/c1-14-13-20(27)24-21-18-11-7-8-12-19(18)26(25(14)21)16(3)22(28)23-15(2)17-9-5-4-6-10-17/h4-13,15-16H,1-3H3,(H,23,28)/t15-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.388 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.444 g/mol  logS: -5.18079  SlogP: 3.2756  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105134  Sterimol/B1: 2.6986  Sterimol/B2: 3.99902  Sterimol/B3: 5.01572
  Sterimol/B4: 9.09974  Sterimol/L: 16.6816 
 
 Surface and Volume Properties
  Accessible surface: 627.068  Positive charged surface: 344.055  Negative charged surface: 283.013  Volume: 365.125
  Hydrophobic surface: 496.884  Hydrophilic surface: 130.184
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.