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CHEMBRIDGE-ZINC04852179

 MMsINC code: MMs00803163
Type: Neutral
Formula: C20H19N3O2
SMILES:   o1c(nnc1-c1ccccc1)-c1cc(ccc1)C(=O)NC1CCCC1
InChI:   InChI=1/C20H19N3O2/c24-18(21-17-11-4-5-12-17)15-9-6-10-16(13-15)20-23-22-19(25-20)14-7-2-1-3-8-14/h1-3,6-10,13,17H,4-5,11-12H2,(H,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.4369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.391 g/mol  logS: -7.13962  SlogP: 4.076  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0170918  Sterimol/B1: 3.35282  Sterimol/B2: 3.66844  Sterimol/B3: 3.94895
  Sterimol/B4: 4.98199  Sterimol/L: 20.7544 
 
 Surface and Volume Properties
  Accessible surface: 619.856  Positive charged surface: 361.386  Negative charged surface: 258.469  Volume: 328.375
  Hydrophobic surface: 521.421  Hydrophilic surface: 98.435
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.