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PUBCHEM-ZINC03736622

 MMsINC code: MMs03064062
Type: Ionized
Formula: C22H27N2O2+
SMILES:   O(C)c1cc(C)c(cc1C)C1[NH2+]CCc2c1[nH]c1c2cc(OCC)cc1
InChI:   InChI=1/C22H26N2O2/c1-5-26-15-6-7-19-18(12-15)16-8-9-23-21(22(16)24-19)17-10-14(3)20(25-4)11-13(17)2/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)=63.062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.47 g/mol  logS: -4.55794  SlogP: 3.49641  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0920097  Sterimol/B1: 3.75396  Sterimol/B2: 4.19321  Sterimol/B3: 4.57196
  Sterimol/B4: 6.7964  Sterimol/L: 18.9975 
 
 Surface and Volume Properties
  Accessible surface: 653.204  Positive charged surface: 492.176  Negative charged surface: 155.696  Volume: 363.5
  Hydrophobic surface: 571.769  Hydrophilic surface: 81.435
 
 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:


MMs03064061
PUBCHEM-ZINC03736622