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MMsINC code: MMs00904277

Type: Ionized
Formula: C₂₀H₂₂ClN₄O₂+

SMILES:

Clc1cc(-n2c3c(nc2)cc(cc3)C(=O)NCC[NH+]2CCOCC2)ccc1

InChI:

InChI=1/C20H21ClN4O2/c21-16-2-1-3-17(13-16)25-14-23-18-12-15(4-5-19(18)25)20(26)22-6-7-24-8-10-27-11-9-24/h1-5,12-14H,6-11H2,(H,22,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.8613 kcal/mol

Physical Properties
Molecular Weight: 385.875 g/mol	logS: -4.56785	SlogP: 1.3238	Reactive groups: 0

Topological Properties
Globularity: 0.0243462	Sterimol/B1: 2.83286	Sterimol/B2: 4.01656	Sterimol/B3: 5.03363
Sterimol/B4: 5.26535	Sterimol/L: 20.2799

Surface and Volume Properties
Accessible surface: 660.154	Positive charged surface: 420.893	Negative charged surface: 239.261	Volume: 361.75
Hydrophobic surface: 551.196	Hydrophilic surface: 108.958

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

MMs00904276
CHEMDIV-ZINC03025415