MMsINC Database Search


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MMsINC code: MMs01152905

Type: Neutral
Formula: C₂₂H₂₃ClN₂O₂

SMILES:

Clc1ccccc1-n1c(cc(C(=O)NC(C)C)c1C)-c1ccc(OC)cc1

InChI:

InChI=1/C22H23ClN2O2/c1-14(2)24-22(26)18-13-21(16-9-11-17(27-4)12-10-16)25(15(18)3)20-8-6-5-7-19(20)23/h5-14H,1-4H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.279 kcal/mol

Physical Properties
Molecular Weight: 382.891 g/mol	logS: -5.83976	SlogP: 5.25292	Reactive groups: 0

Topological Properties
Globularity: 0.0634899	Sterimol/B1: 2.92346	Sterimol/B2: 3.45996	Sterimol/B3: 4.90575
Sterimol/B4: 9.59855	Sterimol/L: 15.8886

Surface and Volume Properties
Accessible surface: 649.183	Positive charged surface: 397.001	Negative charged surface: 252.182	Volume: 372.625
Hydrophobic surface: 565.467	Hydrophilic surface: 83.716

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