MMsINC Database Search


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MMsINC code: MMs01662519

Type: Neutral
Formula: C₂₁H₂₁ClN₂O₃

SMILES:

Clc1ccccc1CNC(=O)COC(=O)CCCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C21H21ClN2O3/c22-18-9-3-1-6-16(18)13-24-20(25)14-27-21(26)11-5-7-15-12-23-19-10-4-2-8-17(15)19/h1-4,6,8-10,12,23H,5,7,11,13-14H2,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.9766 kcal/mol

Physical Properties
Molecular Weight: 384.863 g/mol	logS: -4.87643	SlogP: 4.26997	Reactive groups: 1

Topological Properties
Globularity: 0.0345631	Sterimol/B1: 3.22111	Sterimol/B2: 3.55263	Sterimol/B3: 3.91787
Sterimol/B4: 6.11626	Sterimol/L: 21.6574

Surface and Volume Properties
Accessible surface: 692.706	Positive charged surface: 396.932	Negative charged surface: 291.748	Volume: 361.75
Hydrophobic surface: 553.04	Hydrophilic surface: 139.666

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