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ENAMINE-ZINC03329670

 MMsINC code: MMs01375832
Type: Neutral
Formula: C19H22N4O3
SMILES:   O=C1N(CC(=O)N2CCCCC2)C(=O)NC1Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C19H22N4O3/c24-17(22-8-4-1-5-9-22)12-23-18(25)16(21-19(23)26)10-13-11-20-15-7-3-2-6-14(13)15/h2-3,6-7,11,16,20H,1,4-5,8-10,12H2,(H,21,26)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.9962 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.41 g/mol  logS: -2.97449  SlogP: 1.64327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0551558  Sterimol/B1: 2.45791  Sterimol/B2: 3.60469  Sterimol/B3: 3.92096
  Sterimol/B4: 7.39377  Sterimol/L: 17.7073 
 
 Surface and Volume Properties
  Accessible surface: 602.773  Positive charged surface: 396.939  Negative charged surface: 202.537  Volume: 334.5
  Hydrophobic surface: 437.919  Hydrophilic surface: 164.854
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.