MMsINC Database Search


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MMsINC code: MMs02168927

Type: Ionized
Formula: C₁₉H₂₂ClN₂O+

SMILES:

Clc1ccccc1C[NH+]1CCC(NC(=O)c2ccccc2)CC1

InChI:

InChI=1/C19H21ClN2O/c20-18-9-5-4-8-16(18)14-22-12-10-17(11-13-22)21-19(23)15-6-2-1-3-7-15/h1-9,17H,10-14H2,(H,21,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.3406 kcal/mol

Physical Properties
Molecular Weight: 329.851 g/mol	logS: -4.45908	SlogP: 2.5837	Reactive groups: 0

Topological Properties
Globularity: 0.0760435	Sterimol/B1: 3.13267	Sterimol/B2: 3.90639	Sterimol/B3: 4.35218
Sterimol/B4: 5.56413	Sterimol/L: 17.7714

Surface and Volume Properties
Accessible surface: 590.477	Positive charged surface: 353.984	Negative charged surface: 236.492	Volume: 328.25
Hydrophobic surface: 537.111	Hydrophilic surface: 53.366

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

search links for this molecule:

Parent related molecule:

MMs02168926
MAYBRIDGE-ZINC04336806