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CHEMDIV-ZINC03625775

 MMsINC code: MMs00911848
Type: Ionized
Formula: C22H33N2O4+
SMILES:   O1CCOC12CC[NH+](CC2)C(C(=O)NC1CCCCC1)c1ccc(OC)cc1
InChI:   InChI=1/C22H32N2O4/c1-26-19-9-7-17(8-10-19)20(21(25)23-18-5-3-2-4-6-18)24-13-11-22(12-14-24)27-15-16-28-22/h7-10,18,20H,2-6,11-16H2,1H3,(H,23,25)/p+1/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.1555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.516 g/mol  logS: -3.96849  SlogP: 1.7025  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0904488  Sterimol/B1: 2.5143  Sterimol/B2: 3.03907  Sterimol/B3: 4.60429
  Sterimol/B4: 11.8942  Sterimol/L: 17.277 
 
 Surface and Volume Properties
  Accessible surface: 687.228  Positive charged surface: 564.63  Negative charged surface: 122.599  Volume: 394.75
  Hydrophobic surface: 627.604  Hydrophilic surface: 59.624
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs00911847
CHEMDIV-ZINC03625775