MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01716339

Type: Neutral
Formula: C₂₁H₂₁ClN₂O₃

SMILES:

Clc1cc(cc(C)c1NC(=O)COC(=O)CCc1c2c([nH]c1)cccc2)C

InChI:

InChI=1/C21H21ClN2O3/c1-13-9-14(2)21(17(22)10-13)24-19(25)12-27-20(26)8-7-15-11-23-18-6-4-3-5-16(15)18/h3-6,9-11,23H,7-8,12H2,1-2H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.6738 kcal/mol

Physical Properties
Molecular Weight: 384.863 g/mol	logS: -5.36501	SlogP: 4.55261	Reactive groups: 1

Topological Properties
Globularity: 0.049446	Sterimol/B1: 2.50961	Sterimol/B2: 4.68236	Sterimol/B3: 5.3262
Sterimol/B4: 5.70573	Sterimol/L: 20.4011

Surface and Volume Properties
Accessible surface: 681.084	Positive charged surface: 380.274	Negative charged surface: 295.891	Volume: 360.75
Hydrophobic surface: 556.379	Hydrophilic surface: 124.705

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.