MMsINC Database Search


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MMsINC code: MMs03153995

Type: Neutral
Formula: C₁₉H₂₀ClN₃O₂

SMILES:

Clc1cc(ccc1)-c1n(C)c(nc1)NCc1cccc(OC)c1OC

InChI:

InChI=1/C19H20ClN3O2/c1-23-16(13-6-4-8-15(20)10-13)12-22-19(23)21-11-14-7-5-9-17(24-2)18(14)25-3/h4-10,12H,11H2,1-3H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.2955 kcal/mol

Physical Properties
Molecular Weight: 357.841 g/mol	logS: -5.27944	SlogP: 4.9954	Reactive groups: 0

Topological Properties
Globularity: 0.0794977	Sterimol/B1: 3.94237	Sterimol/B2: 3.99423	Sterimol/B3: 5.60541
Sterimol/B4: 5.72982	Sterimol/L: 18.382

Surface and Volume Properties
Accessible surface: 621.484	Positive charged surface: 416.346	Negative charged surface: 205.139	Volume: 338.625
Hydrophobic surface: 573.37	Hydrophilic surface: 48.114

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.