MMsINC Database Search


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MMsINC code: MMs00892565

Type: Neutral
Formula: C₁₉H₂₀ClN₃O₃

SMILES:

Clc1cc(-n2c3c(nc2C)cc(cc3)C(=O)NCCOC)c(OC)cc1

InChI:

InChI=1/C19H20ClN3O3/c1-12-22-15-10-13(19(24)21-8-9-25-2)4-6-16(15)23(12)17-11-14(20)5-7-18(17)26-3/h4-7,10-11H,8-9H2,1-3H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.5215 kcal/mol

Physical Properties
Molecular Weight: 373.84 g/mol	logS: -4.58818	SlogP: 3.37212	Reactive groups: 0

Topological Properties
Globularity: 0.0988598	Sterimol/B1: 2.44836	Sterimol/B2: 4.76507	Sterimol/B3: 6.04019
Sterimol/B4: 7.44183	Sterimol/L: 16.4326

Surface and Volume Properties
Accessible surface: 656.799	Positive charged surface: 430.498	Negative charged surface: 226.301	Volume: 348.875
Hydrophobic surface: 581.371	Hydrophilic surface: 75.428

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.