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MMsINC code: MMs01965345

Type: Neutral
Formula: C₂₁H₂₀ClN₃O₂

SMILES:

Clc1ccc(cc1)-c1cnc(nc1-c1ccc(OCC=C(C)C)cc1O)N

InChI:

InChI=1/C21H20ClN3O2/c1-13(2)9-10-27-16-7-8-17(19(26)11-16)20-18(12-24-21(23)25-20)14-3-5-15(22)6-4-14/h3-9,11-12,26H,10H2,1-2H3,(H2,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.144 kcal/mol

Physical Properties
Molecular Weight: 381.863 g/mol	logS: -7.01167	SlogP: 5.0968	Reactive groups: 0

Topological Properties
Globularity: 0.0829588	Sterimol/B1: 2.07194	Sterimol/B2: 5.35998	Sterimol/B3: 5.66921
Sterimol/B4: 7.63497	Sterimol/L: 16.9361

Surface and Volume Properties
Accessible surface: 649.665	Positive charged surface: 386.627	Negative charged surface: 258.303	Volume: 358.625
Hydrophobic surface: 480.81	Hydrophilic surface: 168.855

Pharmacophoric Properties
Hydrogen bond donors: 2	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.