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PUBCHEM-ZINC03736755

 MMsINC code: MMs03064182
Type: Ionized
Formula: C23H29N2O2+
SMILES:   O(C)c1cc(C(C)(C)C)c(OC)cc1C1[NH2+]CCc2c1[nH]c1c2cccc1
InChI:   InChI=1/C23H28N2O2/c1-23(2,3)17-13-19(26-4)16(12-20(17)27-5)21-22-15(10-11-24-21)14-8-6-7-9-18(14)25-22/h6-9,12-13,21,24-25H,10-11H2,1-5H3/p+1/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.7761 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.497 g/mol  logS: -5.30247  SlogP: 3.78697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125961  Sterimol/B1: 3.67426  Sterimol/B2: 4.38903  Sterimol/B3: 5.55365
  Sterimol/B4: 6.009  Sterimol/L: 16.4256 
 
 Surface and Volume Properties
  Accessible surface: 646.426  Positive charged surface: 505.955  Negative charged surface: 135.513  Volume: 381.625
  Hydrophobic surface: 550.325  Hydrophilic surface: 96.101
 
 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: 1
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Parent related molecule:


MMs03064181
PUBCHEM-ZINC03736755