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PUBCHEM-ZINC01358542

 MMsINC code: MMs02799346
Type: Neutral
Formula: C21H22N2O3
SMILES:   Oc1nc2cc(ccc2cc1CN(C(=O)c1cc(ccc1)C)CCO)C
InChI:   InChI=1/C21H22N2O3/c1-14-4-3-5-17(10-14)21(26)23(8-9-24)13-18-12-16-7-6-15(2)11-19(16)22-20(18)25/h3-7,10-12,24H,8-9,13H2,1-2H3,(H,22,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.102 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.418 g/mol  logS: -4.47607  SlogP: 3.45834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0945048  Sterimol/B1: 2.20338  Sterimol/B2: 3.65004  Sterimol/B3: 4.33759
  Sterimol/B4: 9.51184  Sterimol/L: 16.6666 
 
 Surface and Volume Properties
  Accessible surface: 602.605  Positive charged surface: 380.297  Negative charged surface: 217.177  Volume: 341.5
  Hydrophobic surface: 474.94  Hydrophilic surface: 127.665
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.