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NCID-ZINC04429819

 MMsINC code: MMs02387774
Type: Neutral
Formula: C28H44N2O2
SMILES:   Oc1ccc(cc1CN(CC)CC)C(C(CC)c1cc(CN(CC)CC)c(O)cc1)CC
InChI:   InChI=1/C28H44N2O2/c1-7-25(21-13-15-27(31)23(17-21)19-29(9-3)10-4)26(8-2)22-14-16-28(32)24(18-22)20-30(11-5)12-6/h13-18,25-26,31-32H,7-12,19-20H2,1-6H3/t25-,26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.506 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.672 g/mol  logS: -6.2649  SlogP: 7.0016  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101908  Sterimol/B1: 2.37626  Sterimol/B2: 4.76863  Sterimol/B3: 5.32721
  Sterimol/B4: 10.0881  Sterimol/L: 17.7429 
 
 Surface and Volume Properties
  Accessible surface: 773.567  Positive charged surface: 587.115  Negative charged surface: 186.452  Volume: 489.5
  Hydrophobic surface: 573.564  Hydrophilic surface: 200.003
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02387775
NCID-ZINC04429819