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ENAMINE-ZINC05263112

 MMsINC code: MMs01604437
Type: Neutral
Formula: C20H20N4O3
SMILES:   O(C)c1cc(N2CCN(CC2)C(=O)C2=NNC(=O)c3c2cccc3)ccc1
InChI:   InChI=1/C20H20N4O3/c1-27-15-6-4-5-14(13-15)23-9-11-24(12-10-23)20(26)18-16-7-2-3-8-17(16)19(25)22-21-18/h2-8,13H,9-12H2,1H3,(H,22,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=183.742 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.405 g/mol  logS: -4.179  SlogP: 1.4915  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110524  Sterimol/B1: 3.88009  Sterimol/B2: 3.90316  Sterimol/B3: 4.84276
  Sterimol/B4: 5.29947  Sterimol/L: 17.8783 
 
 Surface and Volume Properties
  Accessible surface: 608.37  Positive charged surface: 407.552  Negative charged surface: 200.818  Volume: 338.5
  Hydrophobic surface: 464.975  Hydrophilic surface: 143.395
 
 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.