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NANOSIN-ZINC01508785

 MMsINC code: MMs02195968
Type: Neutral
Formula: C19H18N2O3
SMILES:   O1CCOc2c1cc(cc2)-c1[nH]nc(c1)-c1cc(C)c(cc1O)C
InChI:   InChI=1/C19H18N2O3/c1-11-7-14(17(22)8-12(11)2)16-10-15(20-21-16)13-3-4-18-19(9-13)24-6-5-23-18/h3-4,7-10,22H,5-6H2,1-2H3,(H,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.796 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.364 g/mol  logS: -5.44677  SlogP: 3.83734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00812689  Sterimol/B1: 2.38184  Sterimol/B2: 2.90113  Sterimol/B3: 2.96072
  Sterimol/B4: 6.06501  Sterimol/L: 18.6307 
 
 Surface and Volume Properties
  Accessible surface: 567.155  Positive charged surface: 365.49  Negative charged surface: 201.665  Volume: 308.5
  Hydrophobic surface: 453.25  Hydrophilic surface: 113.905
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.