MMsINC Database Search


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MMsINC code: MMs00364584

Type: Ionized
Formula: C₁₈H₂₁Cl₂N₂O₂+

SMILES:

Clc1cc2c3cc(Cl)ccc3n(c2cc1)CC(O)C[NH+](CCO)C

InChI:

InChI=1/C18H20Cl2N2O2/c1-21(6-7-23)10-14(24)11-22-17-4-2-12(19)8-15(17)16-9-13(20)3-5-18(16)22/h2-5,8-9,14,23-24H,6-7,10-11H2,1H3/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3952 kcal/mol

Physical Properties
Molecular Weight: 368.284 g/mol	logS: -4.35247	SlogP: 2.2356	Reactive groups: 0

Topological Properties
Globularity: 0.110161	Sterimol/B1: 2.77715	Sterimol/B2: 4.94785	Sterimol/B3: 5.04681
Sterimol/B4: 7.45295	Sterimol/L: 15.1951

Surface and Volume Properties
Accessible surface: 607.798	Positive charged surface: 342.694	Negative charged surface: 254.708	Volume: 342.5
Hydrophobic surface: 511.556	Hydrophilic surface: 96.242

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs00364583
ASINEX-ZINC04718304