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PUBCHEM-ZINC00563276

 MMsINC code: MMs02704298
Type: Neutral
Formula: C20H19N3O3
SMILES:   O(C(=O)c1cnn(c1NC(=O)Cc1ccccc1)-c1ccccc1)CC
InChI:   InChI=1/C20H19N3O3/c1-2-26-20(25)17-14-21-23(16-11-7-4-8-12-16)19(17)22-18(24)13-15-9-5-3-6-10-15/h3-12,14H,2,13H2,1H3,(H,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.191 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.39 g/mol  logS: -4.59045  SlogP: 3.23017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0828592  Sterimol/B1: 3.25823  Sterimol/B2: 3.99736  Sterimol/B3: 4.6656
  Sterimol/B4: 6.71467  Sterimol/L: 16.5496 
 
 Surface and Volume Properties
  Accessible surface: 612.47  Positive charged surface: 392.964  Negative charged surface: 219.506  Volume: 337.75
  Hydrophobic surface: 519.73  Hydrophilic surface: 92.74
 
 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.