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PUBCHEM-ZINC03694013

 MMsINC code: MMs03045130
Type: Neutral
Formula: C22H25N3O2
SMILES:   O(CC)c1ccccc1-n1nc(c2CCCCNc12)-c1cc(OC)ccc1
InChI:   InChI=1/C22H25N3O2/c1-3-27-20-13-5-4-12-19(20)25-22-18(11-6-7-14-23-22)21(24-25)16-9-8-10-17(15-16)26-2/h4-5,8-10,12-13,15,23H,3,6-7,11,14H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=176.206 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.461 g/mol  logS: -5.05707  SlogP: 4.69477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0474758  Sterimol/B1: 2.57089  Sterimol/B2: 2.68731  Sterimol/B3: 3.54686
  Sterimol/B4: 11.2014  Sterimol/L: 15.8077 
 
 Surface and Volume Properties
  Accessible surface: 631.595  Positive charged surface: 448.438  Negative charged surface: 183.157  Volume: 363.75
  Hydrophobic surface: 568.564  Hydrophilic surface: 63.031
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.