MMsINC Database Search


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MMsINC code: MMs01500521

Type: Neutral
Formula: C₂₂H₁₉ClN₂O₄

SMILES:

Clc1ccccc1NC(=O)CN(C(=O)COC(=O)c1cc2c(cc1)cccc2)C

InChI:

InChI=1/C22H19ClN2O4/c1-25(13-20(26)24-19-9-5-4-8-18(19)23)21(27)14-29-22(28)17-11-10-15-6-2-3-7-16(15)12-17/h2-12H,13-14H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.701 kcal/mol

Physical Properties
Molecular Weight: 410.857 g/mol	logS: -6.44179	SlogP: 3.7471	Reactive groups: 0

Topological Properties
Globularity: 0.0397664	Sterimol/B1: 2.43362	Sterimol/B2: 2.83608	Sterimol/B3: 4.22033
Sterimol/B4: 8.01142	Sterimol/L: 21.4501

Surface and Volume Properties
Accessible surface: 692.12	Positive charged surface: 380.106	Negative charged surface: 301.746	Volume: 377.625
Hydrophobic surface: 589.154	Hydrophilic surface: 102.966

Pharmacophoric Properties
Hydrogen bond donors: 1	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.