MMsINC Database Search


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MMsINC code: MMs00191655

Type: Neutral
Formula: C₂₂H₁₇ClN₂O₃

SMILES:

Clc1ccc(cc1NC(=O)c1cc(OCC)ccc1)-c1oc2c(n1)cccc2

InChI:

InChI=1/C22H17ClN2O3/c1-2-27-16-7-5-6-14(12-16)21(26)24-19-13-15(10-11-17(19)23)22-25-18-8-3-4-9-20(18)28-22/h3-13H,2H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.594 kcal/mol

Physical Properties
Molecular Weight: 392.842 g/mol	logS: -7.78242	SlogP: 5.7992	Reactive groups: 0

Topological Properties
Globularity: 0.0131285	Sterimol/B1: 2.54219	Sterimol/B2: 2.88539	Sterimol/B3: 3.53726
Sterimol/B4: 10.1308	Sterimol/L: 19.5201

Surface and Volume Properties
Accessible surface: 674.45	Positive charged surface: 363.39	Negative charged surface: 311.061	Volume: 358.875
Hydrophobic surface: 571.324	Hydrophilic surface: 103.126

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.