MMsINC Database Search


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MMsINC code: MMs00420406

Type: Ionized
Formula: C₁₈H₂₇ClN₃O₂+

SMILES:

Clc1ccc(N2CC(CC2=O)C(=O)NCCC[NH+](CC)CC)cc1

InChI:

InChI=1/C18H26ClN3O2/c1-3-21(4-2)11-5-10-20-18(24)14-12-17(23)22(13-14)16-8-6-15(19)7-9-16/h6-9,14H,3-5,10-13H2,1-2H3,(H,20,24)/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.4964 kcal/mol

Physical Properties
Molecular Weight: 352.886 g/mol	logS: -2.90477	SlogP: 1.1239	Reactive groups: 0

Topological Properties
Globularity: 0.0614153	Sterimol/B1: 3.39603	Sterimol/B2: 3.48557	Sterimol/B3: 4.55971
Sterimol/B4: 6.19467	Sterimol/L: 20.7772

Surface and Volume Properties
Accessible surface: 652.489	Positive charged surface: 424.688	Negative charged surface: 227.801	Volume: 351.5
Hydrophobic surface: 513.872	Hydrophilic surface: 138.617

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00420405
ASINEX-ZINC04976781