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CHEMDIV-ZINC06911006

 MMsINC code: MMs01059859
Type: Ionized
Formula: C22H34N3O+
SMILES:   O=C(NCCC[NH+]1CCCCC1CC)c1cc2c(n(C)c(C)c2C)cc1
InChI:   InChI=1/C22H33N3O/c1-5-19-9-6-7-13-25(19)14-8-12-23-22(26)18-10-11-21-20(15-18)16(2)17(3)24(21)4/h10-11,15,19H,5-9,12-14H2,1-4H3,(H,23,26)/p+1/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.1452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.534 g/mol  logS: -3.54718  SlogP: 3.12164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0540991  Sterimol/B1: 2.42656  Sterimol/B2: 3.96685  Sterimol/B3: 4.12668
  Sterimol/B4: 7.09591  Sterimol/L: 19.7826 
 
 Surface and Volume Properties
  Accessible surface: 681.156  Positive charged surface: 506.672  Negative charged surface: 169.593  Volume: 392.375
  Hydrophobic surface: 597.156  Hydrophilic surface: 84
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs01059858
CHEMDIV-ZINC06911006