MMsINC Database Search


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MMsINC code: MMs00431619

Type: Neutral
Formula: C₂₃H₂₂ClN₂O₃+

SMILES:

Clc1ccccc1NC(=O)COc1ccc(cc1OC)\C=C\c1cc[n+](cc1)C

InChI:

InChI=1/C23H21ClN2O3/c1-26-13-11-17(12-14-26)7-8-18-9-10-21(22(15-18)28-2)29-16-23(27)25-20-6-4-3-5-19(20)24/h3-15H,16H2,1-2H3/p+1/b8-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.6 kcal/mol

Physical Properties
Molecular Weight: 409.893 g/mol	logS: -5.70202	SlogP: 4.7202	Reactive groups: 0

Topological Properties
Globularity: 0.00626194	Sterimol/B1: 2.72109	Sterimol/B2: 3.17866	Sterimol/B3: 4.50037
Sterimol/B4: 7.5649	Sterimol/L: 23.5562

Surface and Volume Properties
Accessible surface: 739.378	Positive charged surface: 471.494	Negative charged surface: 267.884	Volume: 391
Hydrophobic surface: 622.657	Hydrophilic surface: 116.721

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.