MMsINC Database Search


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MMsINC code: MMs00869335

Type: Neutral
Formula: C₁₉H₁₈ClN₃O₂

SMILES:

Clc1ccc(cc1)-c1nc(NCCCOC(=O)C)c2c(n1)cccc2

InChI:

InChI=1/C19H18ClN3O2/c1-13(24)25-12-4-11-21-19-16-5-2-3-6-17(16)22-18(23-19)14-7-9-15(20)10-8-14/h2-3,5-10H,4,11-12H2,1H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.3789 kcal/mol

Physical Properties
Molecular Weight: 355.825 g/mol	logS: -6.27939	SlogP: 4.3153	Reactive groups: 0

Topological Properties
Globularity: 0.00884046	Sterimol/B1: 2.37617	Sterimol/B2: 2.51212	Sterimol/B3: 7.49636
Sterimol/B4: 7.585	Sterimol/L: 17.2203

Surface and Volume Properties
Accessible surface: 642.25	Positive charged surface: 348.947	Negative charged surface: 282.789	Volume: 334.625
Hydrophobic surface: 548.313	Hydrophilic surface: 93.937

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.