MMsINC Database Search


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MMsINC code: MMs01864429

Type: Neutral
Formula: C₁₅H₁₈ClN₃O₃

SMILES:

Clc1ccccc1-c1nc(on1)CCC(=O)NCCCOC

InChI:

InChI=1/C15H18ClN3O3/c1-21-10-4-9-17-13(20)7-8-14-18-15(19-22-14)11-5-2-3-6-12(11)16/h2-3,5-6H,4,7-10H2,1H3,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.8356 kcal/mol

Physical Properties
Molecular Weight: 323.78 g/mol	logS: -4.35195	SlogP: 2.47527	Reactive groups: 0

Topological Properties
Globularity: 0.0257393	Sterimol/B1: 2.56079	Sterimol/B2: 3.35759	Sterimol/B3: 4.05115
Sterimol/B4: 4.92408	Sterimol/L: 20.9515

Surface and Volume Properties
Accessible surface: 602.393	Positive charged surface: 399.108	Negative charged surface: 203.285	Volume: 294.375
Hydrophobic surface: 501.074	Hydrophilic surface: 101.319

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.