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PUBCHEM-ZINC04877408

 MMsINC code: MMs03180996
Type: Neutral
Formula: C24H31N3O2
SMILES:   O(CCN(CC)CC)c1ccccc1-c1c(n[nH]c1CC)-c1ccc(OC)cc1
InChI:   InChI=1/C24H31N3O2/c1-5-21-23(24(26-25-21)18-12-14-19(28-4)15-13-18)20-10-8-9-11-22(20)29-17-16-27(6-2)7-3/h8-15H,5-7,16-17H2,1-4H3,(H,25,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.531 g/mol  logS: -5.81071  SlogP: 5.03527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.428199  Sterimol/B1: 2.83994  Sterimol/B2: 4.2496  Sterimol/B3: 6.63676
  Sterimol/B4: 9.8365  Sterimol/L: 12.591 
 
 Surface and Volume Properties
  Accessible surface: 671.678  Positive charged surface: 490.186  Negative charged surface: 181.492  Volume: 411.375
  Hydrophobic surface: 547.483  Hydrophilic surface: 124.195
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03180997
PUBCHEM-ZINC04877408