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CHEMDIV-ZINC06737066

 MMsINC code: MMs01005166
Type: Ionized
Formula: C22H28N3O+
SMILES:   OC(C[NH+]1CCN(CC1)c1cccc(C)c1C)c1cc2[nH]ccc2cc1
InChI:   InChI=1/C22H27N3O/c1-16-4-3-5-21(17(16)2)25-12-10-24(11-13-25)15-22(26)19-7-6-18-8-9-23-20(18)14-19/h3-9,14,22-23,26H,10-13,15H2,1-2H3/p+1/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.486 g/mol  logS: -3.82428  SlogP: 2.31874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0367732  Sterimol/B1: 2.33703  Sterimol/B2: 2.8536  Sterimol/B3: 4.05646
  Sterimol/B4: 6.03322  Sterimol/L: 20.1286 
 
 Surface and Volume Properties
  Accessible surface: 642.78  Positive charged surface: 439.903  Negative charged surface: 197.731  Volume: 370.75
  Hydrophobic surface: 530.059  Hydrophilic surface: 112.721
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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:


MMs01005165
CHEMDIV-ZINC06737066