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MMsINC code: MMs02586394

Type: Neutral
Formula: C₁₉H₁₇ClN₂O₃

SMILES:

Clc1ccc2c(ncc(C(O)=O)c2Nc2ccc(OCC)cc2)c1C

InChI:

InChI=1/C19H17ClN2O3/c1-3-25-13-6-4-12(5-7-13)22-18-14-8-9-16(20)11(2)17(14)21-10-15(18)19(23)24/h4-10H,3H2,1-2H3,(H,21,22)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.907 kcal/mol

Physical Properties
Molecular Weight: 356.809 g/mol	logS: -4.83549	SlogP: 5.03712	Reactive groups: 0

Topological Properties
Globularity: 0.154486	Sterimol/B1: 2.53946	Sterimol/B2: 4.28964	Sterimol/B3: 5.86642
Sterimol/B4: 7.73844	Sterimol/L: 16.1051

Surface and Volume Properties
Accessible surface: 597.955	Positive charged surface: 362.74	Negative charged surface: 232.254	Volume: 324.875
Hydrophobic surface: 460.08	Hydrophilic surface: 137.875

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02586395
OTAVA-ZINC05009109