MMsINC Database Search


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MMsINC code: MMs01699617

Type: Neutral
Formula: C₂₂H₂₅ClN₂O₄

SMILES:

Clc1cc(NC(=O)CCCOc2ccc(cc2)C(=O)C)c(N2CCOCC2)cc1

InChI:

InChI=1/C22H25ClN2O4/c1-16(26)17-4-7-19(8-5-17)29-12-2-3-22(27)24-20-15-18(23)6-9-21(20)25-10-13-28-14-11-25/h4-9,15H,2-3,10-14H2,1H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=160.187 kcal/mol

Physical Properties
Molecular Weight: 416.905 g/mol	logS: -4.78083	SlogP: 4.1769	Reactive groups: 0

Topological Properties
Globularity: 0.0262602	Sterimol/B1: 3.0111	Sterimol/B2: 3.14909	Sterimol/B3: 4.43123
Sterimol/B4: 9.0653	Sterimol/L: 19.9928

Surface and Volume Properties
Accessible surface: 723.629	Positive charged surface: 457.178	Negative charged surface: 266.451	Volume: 390.75
Hydrophobic surface: 621.401	Hydrophilic surface: 102.228

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.