MMsINC Database Search


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MMsINC code: MMs02573147

Type: Neutral
Formula: C₂₁H₂₃ClN₂O₃

SMILES:

Clc1cc(NC(=O)COc2ccc(cc2)C(=O)NC2CCCCC2)ccc1

InChI:

InChI=1/C21H23ClN2O3/c22-16-5-4-8-18(13-16)23-20(25)14-27-19-11-9-15(10-12-19)21(26)24-17-6-2-1-3-7-17/h4-5,8-13,17H,1-3,6-7,14H2,(H,23,25)(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.9538 kcal/mol

Physical Properties
Molecular Weight: 386.879 g/mol	logS: -5.78325	SlogP: 4.42	Reactive groups: 0

Topological Properties
Globularity: 0.0197724	Sterimol/B1: 2.90056	Sterimol/B2: 4.2235	Sterimol/B3: 4.24381
Sterimol/B4: 5.26735	Sterimol/L: 22.5563

Surface and Volume Properties
Accessible surface: 684.434	Positive charged surface: 402.894	Negative charged surface: 281.54	Volume: 363.125
Hydrophobic surface: 596.424	Hydrophilic surface: 88.01

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.