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MMsINC code: MMs00334295

Type: Ionized
Formula: C₂₂H₂₃Cl₂N₂O₂+

SMILES:

Clc1cc(cc(OCC)c1OCc1ccccc1Cl)C[NH2+]Cc1cccnc1

InChI:

InChI=1/C22H22Cl2N2O2/c1-2-27-21-11-17(14-26-13-16-6-5-9-25-12-16)10-20(24)22(21)28-15-18-7-3-4-8-19(18)23/h3-12,26H,2,13-15H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4323 kcal/mol

Physical Properties
Molecular Weight: 418.344 g/mol	logS: -5.2752	SlogP: 5.4289	Reactive groups: 0

Topological Properties
Globularity: 0.0564377	Sterimol/B1: 2.49095	Sterimol/B2: 3.31207	Sterimol/B3: 4.84852
Sterimol/B4: 9.41854	Sterimol/L: 19.8155

Surface and Volume Properties
Accessible surface: 716.175	Positive charged surface: 431.194	Negative charged surface: 284.98	Volume: 397.375
Hydrophobic surface: 639.679	Hydrophilic surface: 76.496

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:

MMs00334294
ASINEX-ZINC04413529