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PUBCHEM-ZINC05988636

 MMsINC code: MMs03479526
Type: Neutral
Formula: C17H19N3O3
SMILES:   O(C(=O)C1CC1C(NC(=O)c1nccn1C)c1ccccc1)C
InChI:   InChI=1/C17H19N3O3/c1-20-9-8-18-15(20)16(21)19-14(11-6-4-3-5-7-11)12-10-13(12)17(22)23-2/h3-9,12-14H,10H2,1-2H3,(H,19,21)/t12-,13-,14+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.0863 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.357 g/mol  logS: -2.22055  SlogP: 2.155  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180199  Sterimol/B1: 2.66563  Sterimol/B2: 3.87422  Sterimol/B3: 5.77207
  Sterimol/B4: 8.70268  Sterimol/L: 14.1006 
 
 Surface and Volume Properties
  Accessible surface: 589.686  Positive charged surface: 419.645  Negative charged surface: 170.041  Volume: 305.5
  Hydrophobic surface: 479.052  Hydrophilic surface: 110.634
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.