MMsINC Database Search


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MMsINC code: MMs02246478

Type: Ionized
Formula: C₂₁H₃₃ClN₃O+

SMILES:

Clc1c2c(nccc2)c(NCCC[NH+](CC(C)C)CC(C)C)cc1OC

InChI:

InChI=1/C21H32ClN3O/c1-15(2)13-25(14-16(3)4)11-7-10-23-18-12-19(26-5)20(22)17-8-6-9-24-21(17)18/h6,8-9,12,15-16,23H,7,10-11,13-14H2,1-5H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.4682 kcal/mol

Physical Properties
Molecular Weight: 378.968 g/mol	logS: -4.09132	SlogP: 3.8957	Reactive groups: 0

Topological Properties
Globularity: 0.113745	Sterimol/B1: 2.52316	Sterimol/B2: 5.24577	Sterimol/B3: 6.15953
Sterimol/B4: 6.83692	Sterimol/L: 17.2783

Surface and Volume Properties
Accessible surface: 710.829	Positive charged surface: 515.925	Negative charged surface: 189.432	Volume: 401.5
Hydrophobic surface: 598.897	Hydrophilic surface: 111.932

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

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Parent related molecule:

MMs02246477
NCID-ZINC01591923