MMsINC Database Search


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MMsINC code: MMs00997837

Type: Neutral
Formula: C₁₉H₂₀ClN₃O₂

SMILES:

Clc1ccc(cc1)-c1n(C)c(nc1)NCc1cc(OC)ccc1OC

InChI:

InChI=1/C19H20ClN3O2/c1-23-17(13-4-6-15(20)7-5-13)12-22-19(23)21-11-14-10-16(24-2)8-9-18(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)=79.587 kcal/mol

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

Topological Properties
Globularity: 0.0767398	Sterimol/B1: 2.39134	Sterimol/B2: 4.7094	Sterimol/B3: 5.57687
Sterimol/B4: 5.80701	Sterimol/L: 19.7131

Surface and Volume Properties
Accessible surface: 628.768	Positive charged surface: 429.936	Negative charged surface: 198.832	Volume: 341.125
Hydrophobic surface: 579.198	Hydrophilic surface: 49.57

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.