MMsINC Database Search


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MMsINC code: MMs00086513

Type: Ionized
Formula: C₁₇H₂₁ClN₃+

SMILES:

Clc1ccccc1C[NH+]1CCN(CC1)Cc1ncccc1

InChI:

InChI=1/C17H20ClN3/c18-17-7-2-1-5-15(17)13-20-9-11-21(12-10-20)14-16-6-3-4-8-19-16/h1-8H,9-14H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.8806 kcal/mol

Physical Properties
Molecular Weight: 302.829 g/mol	logS: -2.67564	SlogP: 2.1685	Reactive groups: 0

Topological Properties
Globularity: 0.103896	Sterimol/B1: 2.36203	Sterimol/B2: 2.94423	Sterimol/B3: 4.92175
Sterimol/B4: 6.65907	Sterimol/L: 15.4719

Surface and Volume Properties
Accessible surface: 558.506	Positive charged surface: 375.87	Negative charged surface: 182.636	Volume: 305.125
Hydrophobic surface: 523.794	Hydrophilic surface: 34.712

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00086511
ASINEX-ZINC00182039