MMsINC Database Search


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MMsINC code: MMs00542865

Type: Tautomer
Formula: C₂₁H₂₁ClN₂O₃

SMILES:

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

InChI:

InChI=1/C21H21ClN2O3/c1-23(2)12-13-24-18(14-6-4-3-5-7-14)17(20(26)21(24)27)19(25)15-8-10-16(22)11-9-15/h3-11,18,25H,12-13H2,1-2H3/b19-17-/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.086 kcal/mol

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

Topological Properties
Globularity: 0.272367	Sterimol/B1: 3.26889	Sterimol/B2: 4.68345	Sterimol/B3: 5.8038
Sterimol/B4: 7.84016	Sterimol/L: 14.9195

Surface and Volume Properties
Accessible surface: 604.219	Positive charged surface: 367.728	Negative charged surface: 236.491	Volume: 361.75
Hydrophobic surface: 484.859	Hydrophilic surface: 119.36

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

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Parent related molecule:

MMs00542862
CHEMBLOCK-ZINC04125606