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MMsINC code: MMs00371085

Type: Ionized
Formula: C₁₉H₂₂ClN₄O₃+

SMILES:

Clc1ccc(NC(=O)c2cc([N+](=O)[O-])c(N3CC[NH+](CC3)CC)cc2)cc1

InChI:

InChI=1/C19H21ClN4O3/c1-2-22-9-11-23(12-10-22)17-8-3-14(13-18(17)24(26)27)19(25)21-16-6-4-15(20)5-7-16/h3-8,13H,2,9-12H2,1H3,(H,21,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.498 kcal/mol

Physical Properties
Molecular Weight: 389.863 g/mol	logS: -5.15635	SlogP: 2.2253	Reactive groups: 0

Topological Properties
Globularity: 0.0359781	Sterimol/B1: 2.62307	Sterimol/B2: 2.968	Sterimol/B3: 4.25577
Sterimol/B4: 5.50659	Sterimol/L: 22.097

Surface and Volume Properties
Accessible surface: 644.575	Positive charged surface: 368.489	Negative charged surface: 276.085	Volume: 360.875
Hydrophobic surface: 488.522	Hydrophilic surface: 156.053

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:

MMs00371084
ASINEX-ZINC04794008