MMsINC Database Search


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MMsINC code: MMs00334339

Type: Ionized
Formula: C₂₁H₂₁Cl₂N₂O₂+

SMILES:

Clc1cc(Cl)ccc1COc1c(cccc1OC)C[NH2+]Cc1ccncc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.623 kcal/mol

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

Topological Properties
Globularity: 0.197161	Sterimol/B1: 3.04304	Sterimol/B2: 3.63005	Sterimol/B3: 6.70164
Sterimol/B4: 6.72015	Sterimol/L: 13.7788

Surface and Volume Properties
Accessible surface: 611.263	Positive charged surface: 380.852	Negative charged surface: 230.411	Volume: 375
Hydrophobic surface: 565.179	Hydrophilic surface: 46.084

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:

MMs00334338
ASINEX-ZINC04413569