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MMsINC code: MMs01975035

Type: Ionized
Formula: C₁₉H₂₇N₂O+

SMILES:

Oc1c2c(nc(C)c1C[NH+](CC)C1CCCCC1)cccc2

InChI:

InChI=1/C19H26N2O/c1-3-21(15-9-5-4-6-10-15)13-17-14(2)20-18-12-8-7-11-16(18)19(17)22/h7-8,11-12,15H,3-6,9-10,13H2,1-2H3,(H,20,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.0084 kcal/mol

Physical Properties
Molecular Weight: 299.438 g/mol	logS: -3.57027	SlogP: 3.25272	Reactive groups: 0

Topological Properties
Globularity: 0.109924	Sterimol/B1: 2.16689	Sterimol/B2: 2.40572	Sterimol/B3: 5.79932
Sterimol/B4: 7.1982	Sterimol/L: 16.3006

Surface and Volume Properties
Accessible surface: 561.587	Positive charged surface: 392.306	Negative charged surface: 163.61	Volume: 322.25
Hydrophobic surface: 487.404	Hydrophilic surface: 74.183

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01975034
IFLAB-ZINC00139800