MMsINC Database Search


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

MMsINC code: MMs00390636

Type: Tautomer
Formula: C₂₁H₂₁ClN₂O₃

SMILES:

Clc1ccc(cc1)C\1N(CCN(C)C)C(=O)C(=O)/C/1=C(\O)/c1ccccc1

InChI:

InChI=1/C21H21ClN2O3/c1-23(2)12-13-24-18(14-8-10-16(22)11-9-14)17(20(26)21(24)27)19(25)15-6-4-3-5-7-15/h3-11,18,25H,12-13H2,1-2H3/b19-17+/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.671 kcal/mol

Physical Properties
Molecular Weight: 384.863 g/mol	logS: -4.49478	SlogP: 3.4188	Reactive groups: 1

Topological Properties
Globularity: 0.0819575	Sterimol/B1: 2.99141	Sterimol/B2: 4.56603	Sterimol/B3: 4.85044
Sterimol/B4: 7.13523	Sterimol/L: 16.6033

Surface and Volume Properties
Accessible surface: 621.92	Positive charged surface: 378.766	Negative charged surface: 243.154	Volume: 359.75
Hydrophobic surface: 527.154	Hydrophilic surface: 94.766

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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:

Parent related molecule:

MMs00390633
ASINEX-ZINC04870686