MMsINC Database Search


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

MMsINC code: MMs00967552

Type: Neutral
Formula: C₂₁H₂₁ClN₂O₃

SMILES:

Clc1cc2c([nH]c(C(O)=O)c2CC(=O)N(CC)c2ccc(cc2)CC)cc1

InChI:

InChI=1/C21H21ClN2O3/c1-3-13-5-8-15(9-6-13)24(4-2)19(25)12-17-16-11-14(22)7-10-18(16)23-20(17)21(26)27/h5-11,23H,3-4,12H2,1-2H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9353 kcal/mol

Physical Properties
Molecular Weight: 384.863 g/mol	logS: -5.77321	SlogP: 4.67744	Reactive groups: 0

Topological Properties
Globularity: 0.188732	Sterimol/B1: 3.33064	Sterimol/B2: 3.66759	Sterimol/B3: 6.21937
Sterimol/B4: 7.91058	Sterimol/L: 15.558

Surface and Volume Properties
Accessible surface: 645.674	Positive charged surface: 357.541	Negative charged surface: 283.79	Volume: 359
Hydrophobic surface: 478.007	Hydrophilic surface: 167.667

Pharmacophoric Properties
Hydrogen bond donors: 3	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

search links for this molecule:

Ions/Tautomers related molecules

MMs00967553
CHEMDIV-ZINC04920473