MMsINC Database Search


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MMsINC code: MMs00834514

Type: Ionized
Formula: C₁₇H₂₃N₂O+

SMILES:

Oc1c2c(nc(C)c1C[NH+]1CCCCCC1)cccc2

InChI:

InChI=1/C17H22N2O/c1-13-15(12-19-10-6-2-3-7-11-19)17(20)14-8-4-5-9-16(14)18-13/h4-5,8-9H,2-3,6-7,10-12H2,1H3,(H,18,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.1379 kcal/mol

Physical Properties
Molecular Weight: 271.384 g/mol	logS: -2.72784	SlogP: 2.47412	Reactive groups: 0

Topological Properties
Globularity: 0.118177	Sterimol/B1: 1.98558	Sterimol/B2: 3.82175	Sterimol/B3: 3.87325
Sterimol/B4: 8.37333	Sterimol/L: 14.1233

Surface and Volume Properties
Accessible surface: 508.091	Positive charged surface: 370.611	Negative charged surface: 132.577	Volume: 287.125
Hydrophobic surface: 460.243	Hydrophilic surface: 47.848

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:

MMs00834513
CHEMDIV-ZINC00139786