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MMsINC code: MMs00428704

Type: Ionized
Formula: C₂₂H₂₄ClN₂O₂+

SMILES:

Clc1cc(cc(OC)c1OCc1cccnc1)C[NH2+]C(C)c1ccccc1

InChI:

InChI=1/C22H23ClN2O2/c1-16(19-8-4-3-5-9-19)25-14-18-11-20(23)22(21(12-18)26-2)27-15-17-7-6-10-24-13-17/h3-13,16,25H,14-15H2,1-2H3/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9202 kcal/mol

Physical Properties
Molecular Weight: 383.899 g/mol	logS: -4.54091	SlogP: 4.7755	Reactive groups: 0

Topological Properties
Globularity: 0.0819189	Sterimol/B1: 2.56231	Sterimol/B2: 3.3396	Sterimol/B3: 6.15263
Sterimol/B4: 7.11484	Sterimol/L: 19.5095

Surface and Volume Properties
Accessible surface: 685.866	Positive charged surface: 447.65	Negative charged surface: 238.215	Volume: 382.75
Hydrophobic surface: 617.956	Hydrophilic surface: 67.91

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs00428703
ASINEX-ZINC04999714