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MMsINC code: MMs00334387

Type: Ionized
Formula: C₂₁H₂₁Cl₂N₂O₂+

SMILES:

Clc1cccc(Cl)c1COc1ccc(cc1OC)C[NH2+]Cc1cccnc1

InChI:

InChI=1/C21H20Cl2N2O2/c1-26-21-10-15(11-25-13-16-4-3-9-24-12-16)7-8-20(21)27-14-17-18(22)5-2-6-19(17)23/h2-10,12,25H,11,13-14H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.9827 kcal/mol

Physical Properties
Molecular Weight: 404.317 g/mol	logS: -4.94799	SlogP: 5.0388	Reactive groups: 0

Topological Properties
Globularity: 0.0809827	Sterimol/B1: 2.18932	Sterimol/B2: 2.89142	Sterimol/B3: 5.56487
Sterimol/B4: 7.7904	Sterimol/L: 19.7843

Surface and Volume Properties
Accessible surface: 704.932	Positive charged surface: 432.778	Negative charged surface: 272.154	Volume: 380.25
Hydrophobic surface: 644.947	Hydrophilic surface: 59.985

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Parent related molecule:

MMs00334386
ASINEX-ZINC04413611