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MMsINC code: MMs00367131

Type: Ionized
Formula: C₁₇H₂₃ClN₃O₃+

SMILES:

Clc1ccc(N2CC(CC2=O)C(=O)NCC[NH+]2CCOCC2)cc1

InChI:

InChI=1/C17H22ClN3O3/c18-14-1-3-15(4-2-14)21-12-13(11-16(21)22)17(23)19-5-6-20-7-9-24-10-8-20/h1-4,13H,5-12H2,(H,19,23)/p+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.7182 kcal/mol

Physical Properties
Molecular Weight: 352.842 g/mol	logS: -2.34006	SlogP: -0.2758	Reactive groups: 0

Topological Properties
Globularity: 0.078294	Sterimol/B1: 3.30023	Sterimol/B2: 4.33569	Sterimol/B3: 4.95083
Sterimol/B4: 6.02458	Sterimol/L: 17.9023

Surface and Volume Properties
Accessible surface: 611.168	Positive charged surface: 411.014	Negative charged surface: 200.154	Volume: 331.625
Hydrophobic surface: 499.008	Hydrophilic surface: 112.16

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

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Parent related molecule:

MMs00367130
ASINEX-ZINC04731807