MMsINC Database Search


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MMsINC code: MMs01053721

Type: Neutral
Formula: C₂₀H₂₂ClN₃O₄

SMILES:

Clc1cc2N(CCCC(=O)NCCCOC)C(=O)c3cccnc3Oc2cc1

InChI:

InChI=1/C20H22ClN3O4/c1-27-12-4-10-22-18(25)6-3-11-24-16-13-14(21)7-8-17(16)28-19-15(20(24)26)5-2-9-23-19/h2,5,7-9,13H,3-4,6,10-12H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.0631 kcal/mol

Physical Properties
Molecular Weight: 403.866 g/mol	logS: -3.77417	SlogP: 3.4204	Reactive groups: 0

Topological Properties
Globularity: 0.0539873	Sterimol/B1: 3.28932	Sterimol/B2: 4.46362	Sterimol/B3: 4.76793
Sterimol/B4: 7.35856	Sterimol/L: 20.9625

Surface and Volume Properties
Accessible surface: 697.107	Positive charged surface: 460.249	Negative charged surface: 236.858	Volume: 370.125
Hydrophobic surface: 589.43	Hydrophilic surface: 107.677

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.