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NCID-ZINC05758593

 MMsINC code: MMs02494837
Type: Ionized
Formula: C27H28N3O2+
SMILES:   O(C)c1cc(ccc1O)C(c1[nH]c2c(cccc2)c1CC[NH3+])c1[nH]c2c(cccc2)
c1C
InChI:   InChI=1/C27H27N3O2/c1-16-18-7-3-5-9-21(18)29-26(16)25(17-11-12-23(31)24(15-17)32-2)27-20(13-14-28)19-8-4-6-10-22(19)30-27/h3-12,15,25,29-31H,13-14,28H2,1-2H3/p+1/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.9348 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.54 g/mol  logS: -5.26681  SlogP: 4.63639  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.273368  Sterimol/B1: 2.24271  Sterimol/B2: 3.34963  Sterimol/B3: 6.77125
  Sterimol/B4: 10.2284  Sterimol/L: 15.8982 
 
 Surface and Volume Properties
  Accessible surface: 694.665  Positive charged surface: 470.756  Negative charged surface: 218.854  Volume: 430.875
  Hydrophobic surface: 593.514  Hydrophilic surface: 101.151
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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: 0
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Parent related molecule:


MMs02494836
NCID-ZINC05758593