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CHEMDIV-ZINC06785140

 MMsINC code: MMs01023137
Type: Neutral
Formula: C21H24N4O2
SMILES:   O=C1NC(=NC(C1)CC(C)C)NC(=O)c1ccccc1Nc1ccccc1
InChI:   InChI=1/C21H24N4O2/c1-14(2)12-16-13-19(26)24-21(23-16)25-20(27)17-10-6-7-11-18(17)22-15-8-4-3-5-9-15/h3-11,14,16,22H,12-13H2,1-2H3,(H2,23,24,25,26,27)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.8435 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.449 g/mol  logS: -5.45212  SlogP: 3.4506  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178478  Sterimol/B1: 2.34349  Sterimol/B2: 5.58763  Sterimol/B3: 6.7951
  Sterimol/B4: 6.92764  Sterimol/L: 14.3835 
 
 Surface and Volume Properties
  Accessible surface: 606.923  Positive charged surface: 396.025  Negative charged surface: 210.898  Volume: 360.5
  Hydrophobic surface: 447.682  Hydrophilic surface: 159.241
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.