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CHEMDIV-ZINC04484196

 MMsINC code: MMs00936456
Type: Neutral
Formula: C21H24N4O2
SMILES:   O(CC)c1ccccc1NC(=O)c1nnn(c1C)-c1ccc(cc1)C(C)C
InChI:   InChI=1/C21H24N4O2/c1-5-27-19-9-7-6-8-18(19)22-21(26)20-15(4)25(24-23-20)17-12-10-16(11-13-17)14(2)3/h6-14H,5H2,1-4H3,(H,22,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.001 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.449 g/mol  logS: -5.3773  SlogP: 4.35012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0237277  Sterimol/B1: 1.969  Sterimol/B2: 3.04582  Sterimol/B3: 3.62987
  Sterimol/B4: 8.80845  Sterimol/L: 19.3934 
 
 Surface and Volume Properties
  Accessible surface: 667.252  Positive charged surface: 409.142  Negative charged surface: 258.11  Volume: 364.375
  Hydrophobic surface: 519.965  Hydrophilic surface: 147.287
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.