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CHEMDIV-ZINC04915565

MMsINC code: MMs00966202

Type: Neutral
Formula: C21H20N4O2
SMILES:   O=C1N(N=Cc2c1n(c1c2cccc1)C)CC(=O)NC(C)c1ccccc1
InChI:   InChI=1/C21H20N4O2/c1-14(15-8-4-3-5-9-15)23-19(26)13-25-21(27)20-17(12-22-25)16-10-6-7-11-18(16)24(20)2/h3-12,14H,13H2,1-2H3,(H,23,26)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=93.8336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.417 g/mol  logS: -4.39117  SlogP: 3.3001  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0502685  Sterimol/B1: 2.52468  Sterimol/B2: 2.54662  Sterimol/B3: 4.84509
  Sterimol/B4: 6.75056  Sterimol/L: 19.5391 
 
 Surface and Volume Properties
  Accessible surface: 636.718  Positive charged surface: 388.375  Negative charged surface: 242.189  Volume: 347.375
  Hydrophobic surface: 508.526  Hydrophilic surface: 128.192
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.