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CHEMBRIDGE-ZINC05027717

 MMsINC code: MMs00828696
Type: Ionized
Formula: C22H30NO2+
SMILES:   O(c1ccc(cc1OCC)C[NH2+]C(C)c1ccccc1)C1CCCC1
InChI:   InChI=1/C22H29NO2/c1-3-24-22-15-18(13-14-21(22)25-20-11-7-8-12-20)16-23-17(2)19-9-5-4-6-10-19/h4-6,9-10,13-15,17,20,23H,3,7-8,11-12,16H2,1-2H3/p+1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.2447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.487 g/mol  logS: -4.57999  SlogP: 4.5932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109253  Sterimol/B1: 2.42756  Sterimol/B2: 4.60498  Sterimol/B3: 4.70221
  Sterimol/B4: 9.51889  Sterimol/L: 17.6086 
 
 Surface and Volume Properties
  Accessible surface: 693.454  Positive charged surface: 500.303  Negative charged surface: 193.151  Volume: 370.125
  Hydrophobic surface: 628.827  Hydrophilic surface: 64.627
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00828695
CHEMBRIDGE-ZINC05027717