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ENAMINE-ZINC03284862

 MMsINC code: MMs01349974
Type: Neutral
Formula: C20H18N4O2
SMILES:   O=C(Nc1cc(ccc1)C#N)C(NC(=O)C)Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C20H18N4O2/c1-13(25)23-19(10-15-12-22-18-8-3-2-7-17(15)18)20(26)24-16-6-4-5-14(9-16)11-21/h2-9,12,19,22H,10H2,1H3,(H,23,25)(H,24,26)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.026 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.39 g/mol  logS: -4.2371  SlogP: 2.72545  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0361421  Sterimol/B1: 2.3171  Sterimol/B2: 2.96201  Sterimol/B3: 3.49822
  Sterimol/B4: 8.12293  Sterimol/L: 17.8202 
 
 Surface and Volume Properties
  Accessible surface: 588.509  Positive charged surface: 334.789  Negative charged surface: 250.8  Volume: 331.375
  Hydrophobic surface: 399.357  Hydrophilic surface: 189.152
 
 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.