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PUBCHEM-ZINC03737371

 MMsINC code: MMs03064588
Type: Ionized
Formula: C27H29N2O2+
SMILES:   O(C)c1cc(-c2ccccc2)c(OC)cc1C1[NH2+]CCc2c1[nH]c1c2c(cc(c1)C)C
InChI:   InChI=1/C27H28N2O2/c1-16-12-17(2)25-19-10-11-28-26(27(19)29-22(25)13-16)21-15-23(30-3)20(14-24(21)31-4)18-8-6-5-7-9-18/h5-9,12-15,26,28-29H,10-11H2,1-4H3/p+1/t26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.9287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.541 g/mol  logS: -6.97056  SlogP: 4.77331  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103885  Sterimol/B1: 2.32546  Sterimol/B2: 2.90484  Sterimol/B3: 5.65414
  Sterimol/B4: 9.24233  Sterimol/L: 17.8767 
 
 Surface and Volume Properties
  Accessible surface: 725.083  Positive charged surface: 536.917  Negative charged surface: 181.249  Volume: 425.625
  Hydrophobic surface: 671.317  Hydrophilic surface: 53.766
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs03064587
PUBCHEM-ZINC03737371