MMsINC Database Search


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MMsINC code: MMs03440013

Type: Neutral
Formula: C₂₃H₂₃ClN₃O₂+

SMILES:

Clc1ccc(cc1)C[n+]1c2c([nH]c1NCc1cc(OC)c(OC)cc1)cccc2

InChI:

InChI=1/C23H22ClN3O2/c1-28-21-12-9-17(13-22(21)29-2)14-25-23-26-19-5-3-4-6-20(19)27(23)15-16-7-10-18(24)11-8-16/h3-13H,14-15H2,1-2H3,(H,25,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4302 kcal/mol

Physical Properties
Molecular Weight: 408.909 g/mol	logS: -6.44325	SlogP: 5.3192	Reactive groups: 0

Topological Properties
Globularity: 0.117058	Sterimol/B1: 2.41618	Sterimol/B2: 4.18623	Sterimol/B3: 6.21257
Sterimol/B4: 8.63202	Sterimol/L: 17.7135

Surface and Volume Properties
Accessible surface: 682.096	Positive charged surface: 431.163	Negative charged surface: 250.932	Volume: 392
Hydrophobic surface: 607.795	Hydrophilic surface: 74.301

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 3
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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Ions/Tautomers related molecules: no related molecules available.