MMsINC Database Search


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MMsINC code: MMs01329209

Type: Neutral
Formula: C₂₁H₂₁ClN₂O₃

SMILES:

Clc1ccc(cc1)CNC(=O)COC(=O)CCCc1c2c([nH]c1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.8912 kcal/mol

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

Topological Properties
Globularity: 0.0332058	Sterimol/B1: 2.41538	Sterimol/B2: 3.08673	Sterimol/B3: 4.61165
Sterimol/B4: 6.78385	Sterimol/L: 22.7302

Surface and Volume Properties
Accessible surface: 704.287	Positive charged surface: 397.089	Negative charged surface: 302.479	Volume: 363.375
Hydrophobic surface: 561.176	Hydrophilic surface: 143.111

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.