MMsINC Database Search


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MMsINC code: MMs00249712

Type: Neutral
Formula: C₂₂H₂₃ClN₂O₃

SMILES:

Clc1nc2c(cc1CN(Cc1ccc(OC)cc1)C(=O)C)cc(OCC)cc2

InChI:

InChI=1/C22H23ClN2O3/c1-4-28-20-9-10-21-17(12-20)11-18(22(23)24-21)14-25(15(2)26)13-16-5-7-19(27-3)8-6-16/h5-12H,4,13-14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.245 kcal/mol

Physical Properties
Molecular Weight: 398.89 g/mol	logS: -5.26234	SlogP: 5.377	Reactive groups: 0

Topological Properties
Globularity: 0.036436	Sterimol/B1: 3.19162	Sterimol/B2: 4.30406	Sterimol/B3: 4.40445
Sterimol/B4: 5.6346	Sterimol/L: 21.8797

Surface and Volume Properties
Accessible surface: 659.94	Positive charged surface: 403.727	Negative charged surface: 250.672	Volume: 377.875
Hydrophobic surface: 548.263	Hydrophilic surface: 111.677

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.