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CHEMDIV-ZINC06799470

 MMsINC code: MMs01027917
Type: Neutral
Formula: C18H20N4O2
SMILES:   O=C1N(N=Cn2c1ccc2)CC(=O)N(Cc1ccccc1)C(C)C
InChI:   InChI=1/C18H20N4O2/c1-14(2)21(11-15-7-4-3-5-8-15)17(23)12-22-18(24)16-9-6-10-20(16)13-19-22/h3-10,13-14H,11-12H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.9315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.384 g/mol  logS: -3.04319  SlogP: 2.4389  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0972819  Sterimol/B1: 2.33818  Sterimol/B2: 4.07586  Sterimol/B3: 5.26689
  Sterimol/B4: 7.19681  Sterimol/L: 14.9936 
 
 Surface and Volume Properties
  Accessible surface: 566.16  Positive charged surface: 341.108  Negative charged surface: 225.052  Volume: 316.125
  Hydrophobic surface: 407.081  Hydrophilic surface: 159.079
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.