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MMsINC code: MMs01958736

Type: Ionized
Formula: C₂₁H₂₇N₂O+

SMILES:

O(CC[NH+]1CCCCC1c1cccnc1)c1cc2CCCc2cc1

InChI:

InChI=1/C21H26N2O/c1-2-12-23(21(8-1)19-7-4-11-22-16-19)13-14-24-20-10-9-17-5-3-6-18(17)15-20/h4,7,9-11,15-16,21H,1-3,5-6,8,12-14H2/p+1/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4701 kcal/mol

Physical Properties
Molecular Weight: 323.46 g/mol	logS: -3.93369	SlogP: 2.85464	Reactive groups: 0

Topological Properties
Globularity: 0.141571	Sterimol/B1: 2.90363	Sterimol/B2: 3.23669	Sterimol/B3: 5.26183
Sterimol/B4: 8.85711	Sterimol/L: 14.8628

Surface and Volume Properties
Accessible surface: 599.933	Positive charged surface: 457.035	Negative charged surface: 142.898	Volume: 342.875
Hydrophobic surface: 574.745	Hydrophilic surface: 25.188

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

search links for this molecule:

Parent related molecule:

MMs01958735
IBS-ZINC06624607