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MMsINC code: MMs01252792

Type: Neutral
Formula: C₁₈H₂₂ClN₄O₃+

SMILES:

Clc1cc(N2CC[NH+](CC2)CC(=O)NC(=O)NCc2occc2)ccc1

InChI:

InChI=1/C18H21ClN4O3/c19-14-3-1-4-15(11-14)23-8-6-22(7-9-23)13-17(24)21-18(25)20-12-16-5-2-10-26-16/h1-5,10-11H,6-9,12-13H2,(H2,20,21,24,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7067 kcal/mol

Physical Properties
Molecular Weight: 377.852 g/mol	logS: -3.98949	SlogP: 0.9303	Reactive groups: 0

Topological Properties
Globularity: 0.0422079	Sterimol/B1: 3.32752	Sterimol/B2: 4.13527	Sterimol/B3: 4.15934
Sterimol/B4: 5.67544	Sterimol/L: 21.5567

Surface and Volume Properties
Accessible surface: 663.254	Positive charged surface: 391.772	Negative charged surface: 271.482	Volume: 351.625
Hydrophobic surface: 524.114	Hydrophilic surface: 139.14

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

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Ions/Tautomers related molecules

MMs01252793
ENAMINE-ZINC02616603