MMsINC Database Search


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MMsINC code: MMs01359739

Type: Neutral
Formula: C₁₇H₁₈ClN₃O₄

SMILES:

Clc1ccc(nc1)NC(=O)COC(=O)CCNc1ccccc1OC

InChI:

InChI=1/C17H18ClN3O4/c1-24-14-5-3-2-4-13(14)19-9-8-17(23)25-11-16(22)21-15-7-6-12(18)10-20-15/h2-7,10,19H,8-9,11H2,1H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.6111 kcal/mol

Physical Properties
Molecular Weight: 363.801 g/mol	logS: -3.30565	SlogP: 2.7275	Reactive groups: 1

Topological Properties
Globularity: 0.00465955	Sterimol/B1: 2.39006	Sterimol/B2: 2.44482	Sterimol/B3: 2.54302
Sterimol/B4: 7.44811	Sterimol/L: 21.777

Surface and Volume Properties
Accessible surface: 649.121	Positive charged surface: 413.507	Negative charged surface: 235.615	Volume: 327.75
Hydrophobic surface: 526.846	Hydrophilic surface: 122.275

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.