MMsINC Database Search


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MMsINC code: MMs02339179

Type: Neutral
Formula: C₁₈H₂₇ClN₃+

SMILES:

Clc1cc2ncc(C)c(NCCCC[NH+](CC)CC)c2cc1

InChI:

InChI=1/C18H26ClN3/c1-4-22(5-2)11-7-6-10-20-18-14(3)13-21-17-12-15(19)8-9-16(17)18/h8-9,12-13H,4-7,10-11H2,1-3H3,(H,20,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4284 kcal/mol

Physical Properties
Molecular Weight: 320.888 g/mol	logS: -3.5961	SlogP: 3.31342	Reactive groups: 0

Topological Properties
Globularity: 0.0429057	Sterimol/B1: 2.8064	Sterimol/B2: 3.52206	Sterimol/B3: 4.39144
Sterimol/B4: 7.72314	Sterimol/L: 17.2186

Surface and Volume Properties
Accessible surface: 618.646	Positive charged surface: 417.506	Negative charged surface: 196.58	Volume: 337.875
Hydrophobic surface: 513.669	Hydrophilic surface: 104.977

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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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Ions/Tautomers related molecules

MMs02339180
NCID-ZINC01712474