MMsINC Database Search


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MMsINC code: MMs00403300

Type: Ionized
Formula: C₁₇H₂₃ClN₃O₂+

SMILES:

Clc1cc(ccc1)C(=O)NC1CC[NH+](CC1)CC(=O)NC1CC1

InChI:

InChI=1/C17H22ClN3O2/c18-13-3-1-2-12(10-13)17(23)20-15-6-8-21(9-7-15)11-16(22)19-14-4-5-14/h1-3,10,14-15H,4-9,11H2,(H,19,22)(H,20,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.3562 kcal/mol

Physical Properties
Molecular Weight: 336.843 g/mol	logS: -3.41613	SlogP: 0.3957	Reactive groups: 0

Topological Properties
Globularity: 0.0484204	Sterimol/B1: 2.87163	Sterimol/B2: 4.30477	Sterimol/B3: 4.35001
Sterimol/B4: 5.18792	Sterimol/L: 19.3902

Surface and Volume Properties
Accessible surface: 624.073	Positive charged surface: 395.642	Negative charged surface: 228.431	Volume: 327.875
Hydrophobic surface: 479.656	Hydrophilic surface: 144.417

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00403299
ASINEX-ZINC04910023