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CHEMDIV-ZINC00197926

 MMsINC code: MMs00838055
Type: Ionized
Formula: C21H35N2O2+
SMILES:   Oc1cc(C(C)(C)C)c(cc1C(C)(C)C)CCC(=O)N1CC[NH2+]CC1
InChI:   InChI=1/C21H34N2O2/c1-20(2,3)16-14-18(24)17(21(4,5)6)13-15(16)7-8-19(25)23-11-9-22-10-12-23/h13-14,22,24H,7-12H2,1-6H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.6246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.523 g/mol  logS: -4.62356  SlogP: 2.32537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116936  Sterimol/B1: 2.41932  Sterimol/B2: 3.28287  Sterimol/B3: 4.86081
  Sterimol/B4: 9.86091  Sterimol/L: 15.9899 
 
 Surface and Volume Properties
  Accessible surface: 648.38  Positive charged surface: 512.985  Negative charged surface: 135.395  Volume: 380.875
  Hydrophobic surface: 444.227  Hydrophilic surface: 204.153
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs00838054
CHEMDIV-ZINC00197926