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MMsINC code: MMs03448723

Type: Neutral
Formula: C₂₀H₂₀ClN₃O

SMILES:

Clc1cc2nccc(Nc3cc(CNC(C=C)C)c(O)cc3)c2cc1

InChI:

InChI=1/C20H20ClN3O/c1-3-13(2)23-12-14-10-16(5-7-20(14)25)24-18-8-9-22-19-11-15(21)4-6-17(18)19/h3-11,13,23,25H,1,12H2,2H3,(H,22,24)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.1088 kcal/mol

Physical Properties
Molecular Weight: 353.853 g/mol	logS: -4.53002	SlogP: 5.2679	Reactive groups: 0

Topological Properties
Globularity: 0.030087	Sterimol/B1: 2.46261	Sterimol/B2: 3.64908	Sterimol/B3: 4.38744
Sterimol/B4: 5.62637	Sterimol/L: 18.6826

Surface and Volume Properties
Accessible surface: 631.776	Positive charged surface: 351.735	Negative charged surface: 273.546	Volume: 340
Hydrophobic surface: 484.237	Hydrophilic surface: 147.539

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03448724
PUBCHEM-ZINC05929851