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PUBCHEM-ZINC00538202

 MMsINC code: MMs02700686
Type: Neutral
Formula: C21H27N3O3
SMILES:   O(CCC1CCN(CC1)c1nnc(cc1)C)c1ccc(cc1)C(OCC)=O
InChI:   InChI=1/C21H27N3O3/c1-3-26-21(25)18-5-7-19(8-6-18)27-15-12-17-10-13-24(14-11-17)20-9-4-16(2)22-23-20/h4-9,17H,3,10-15H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.29 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.465 g/mol  logS: -4.05576  SlogP: 3.64722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0207798  Sterimol/B1: 1.99786  Sterimol/B2: 2.7157  Sterimol/B3: 3.8896
  Sterimol/B4: 8.51072  Sterimol/L: 22.0169 
 
 Surface and Volume Properties
  Accessible surface: 695.43  Positive charged surface: 473.143  Negative charged surface: 222.288  Volume: 370.75
  Hydrophobic surface: 582.273  Hydrophilic surface: 113.157
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.