MMsINC Database Search


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MMsINC code: MMs00390635

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)=104.468 kcal/mol

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

Topological Properties
Globularity: 0.160311	Sterimol/B1: 4.32946	Sterimol/B2: 4.6616	Sterimol/B3: 4.87992
Sterimol/B4: 7.31943	Sterimol/L: 14.4814

Surface and Volume Properties
Accessible surface: 593.943	Positive charged surface: 365.752	Negative charged surface: 228.191	Volume: 361.75
Hydrophobic surface: 473.314	Hydrophilic surface: 120.629

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