MMsINC Database Search


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MMsINC code: MMs00669254

Type: Ionized
Formula: C₂₀H₂₃ClN₃O+

SMILES:

Clc1ccccc1NC(=O)N1CC[NH+](CC1)C\C=C\c1ccccc1

InChI:

InChI=1/C20H22ClN3O/c21-18-10-4-5-11-19(18)22-20(25)24-15-13-23(14-16-24)12-6-9-17-7-2-1-3-8-17/h1-11H,12-16H2,(H,22,25)/p+1/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4587 kcal/mol

Physical Properties
Molecular Weight: 356.877 g/mol	logS: -4.35255	SlogP: 2.7858	Reactive groups: 0

Topological Properties
Globularity: 0.023727	Sterimol/B1: 3.27042	Sterimol/B2: 3.36437	Sterimol/B3: 3.71832
Sterimol/B4: 6.72191	Sterimol/L: 20.6554

Surface and Volume Properties
Accessible surface: 651.614	Positive charged surface: 402.171	Negative charged surface: 249.443	Volume: 356
Hydrophobic surface: 585.695	Hydrophilic surface: 65.919

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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Parent related molecule:

MMs00669253
CHEMBRIDGE-ZINC01138986