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PUBCHEM-ZINC01657528

 MMsINC code: MMs02818092
Type: Neutral
Formula: C14H17N3O3
SMILES:   O(Cc1nccn1C)c1ccc(OC(=O)N(C)C)cc1
InChI:   InChI=1/C14H17N3O3/c1-16(2)14(18)20-12-6-4-11(5-7-12)19-10-13-15-8-9-17(13)3/h4-9H,10H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.7784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.308 g/mol  logS: -1.6146  SlogP: 2.6851  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.044506  Sterimol/B1: 2.23108  Sterimol/B2: 3.15834  Sterimol/B3: 3.8349
  Sterimol/B4: 5.3609  Sterimol/L: 17.0635 
 
 Surface and Volume Properties
  Accessible surface: 549.369  Positive charged surface: 422.744  Negative charged surface: 126.625  Volume: 267.625
  Hydrophobic surface: 471.003  Hydrophilic surface: 78.366
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.