MMsINC Database Search


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MMsINC code: MMs00422772

Type: Neutral
Formula: C₁₈H₂₀ClN₃O₃

SMILES:

Clc1ccccc1OCC(=O)NCCCNC(=O)c1ccc(nc1)C

InChI:

InChI=1/C18H20ClN3O3/c1-13-7-8-14(11-22-13)18(24)21-10-4-9-20-17(23)12-25-16-6-3-2-5-15(16)19/h2-3,5-8,11H,4,9-10,12H2,1H3,(H,20,23)(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3831 kcal/mol

Physical Properties
Molecular Weight: 361.829 g/mol	logS: -3.53961	SlogP: 2.35852	Reactive groups: 0

Topological Properties
Globularity: 0.00476644	Sterimol/B1: 2.37922	Sterimol/B2: 2.51228	Sterimol/B3: 2.64395
Sterimol/B4: 6.47039	Sterimol/L: 22.7436

Surface and Volume Properties
Accessible surface: 670.365	Positive charged surface: 409.13	Negative charged surface: 261.235	Volume: 337.375
Hydrophobic surface: 558.448	Hydrophilic surface: 111.917

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.