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MMsINC code: MMs01821084

Type: Ionized
Formula: C₂₂H₃₂N₃O+

SMILES:

O=C(CN1CC[NH+](CC1)C1CCCCC1)c1c2c(n(C)c1C)cccc2

InChI:

InChI=1/C22H31N3O/c1-17-22(19-10-6-7-11-20(19)23(17)2)21(26)16-24-12-14-25(15-13-24)18-8-4-3-5-9-18/h6-7,10-11,18H,3-5,8-9,12-16H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.5591 kcal/mol

Physical Properties
Molecular Weight: 354.518 g/mol	logS: -3.57846	SlogP: 2.56182	Reactive groups: 0

Topological Properties
Globularity: 0.0517848	Sterimol/B1: 2.17567	Sterimol/B2: 3.06669	Sterimol/B3: 4.64267
Sterimol/B4: 8.42642	Sterimol/L: 18.5162

Surface and Volume Properties
Accessible surface: 647.979	Positive charged surface: 488.373	Negative charged surface: 155.137	Volume: 376.875
Hydrophobic surface: 596.76	Hydrophilic surface: 51.219

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs01821083
IBS-ZINC02273688