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NCID-ZINC05615955

 MMsINC code: MMs02480706
Type: Ionized
Formula: C27H33N2O4+
SMILES:   O(Cc1ccccc1)c1cc(CC2[NH+](CCc3c2cc(OC)c(OC)c3)C)c(N)cc1OC
InChI:   InChI=1/C27H32N2O4/c1-29-11-10-19-13-24(30-2)25(31-3)15-21(19)23(29)12-20-14-27(26(32-4)16-22(20)28)33-17-18-8-6-5-7-9-18/h5-9,13-16,23H,10-12,17,28H2,1-4H3/p+1/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.191 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 449.571 g/mol  logS: -4.93548  SlogP: 3.59004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160628  Sterimol/B1: 4.08143  Sterimol/B2: 5.16357  Sterimol/B3: 6.8474
  Sterimol/B4: 7.14849  Sterimol/L: 17.0496 
 
 Surface and Volume Properties
  Accessible surface: 701.274  Positive charged surface: 552.252  Negative charged surface: 149.022  Volume: 457.125
  Hydrophobic surface: 605.165  Hydrophilic surface: 96.109
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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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Parent related molecule:


MMs02480705
NCID-ZINC05615955