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PUBCHEM-ZINC03737261

 MMsINC code: MMs03064486
Type: Ionized
Formula: C22H27N2O3+
SMILES:   O(C)c1cc(C)c(OC)cc1C1[NH2+]CCc2c1[nH]c1c2cc(OCC)cc1
InChI:   InChI=1/C22H26N2O3/c1-5-27-14-6-7-18-16(11-14)15-8-9-23-21(22(15)24-18)17-12-19(25-3)13(2)10-20(17)26-4/h6-7,10-12,21,23-24H,5,8-9H2,1-4H3/p+1/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.2417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.469 g/mol  logS: -4.1344  SlogP: 3.19659  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0923254  Sterimol/B1: 3.95336  Sterimol/B2: 4.1557  Sterimol/B3: 5.45219
  Sterimol/B4: 5.90045  Sterimol/L: 18.3334 
 
 Surface and Volume Properties
  Accessible surface: 674.294  Positive charged surface: 538.174  Negative charged surface: 130.875  Volume: 372.75
  Hydrophobic surface: 591.247  Hydrophilic surface: 83.047
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs03064485
PUBCHEM-ZINC03737261