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ENAMINE-ZINC02684918

MMsINC code: MMs01285588

Type: Tautomer
Formula: C₂₄H₂₃ClN₂O₃

SMILES:

Clc1cc(ccc1)C(=O)Nc1ccc(cc1C(NCC(OC)=O)c1ccccc1)C

InChI:

InChI=1/C24H23ClN2O3/c1-16-11-12-21(27-24(29)18-9-6-10-19(25)14-18)20(13-16)23(26-15-22(28)30-2)17-7-4-3-5-8-17/h3-14,23,26H,15H2,1-2H3,(H,27,29)/t23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.802 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 422.912 g/mol	logS: -6.47965	SlogP: 4.84822	Reactive groups: 1

Topological Properties
Globularity: 0.228334	Sterimol/B1: 2.39959	Sterimol/B2: 3.66651	Sterimol/B3: 6.89026
Sterimol/B4: 10.8565	Sterimol/L: 17.0455

Surface and Volume Properties
Accessible surface: 710.292	Positive charged surface: 391.381	Negative charged surface: 318.911	Volume: 402.875
Hydrophobic surface: 637.038	Hydrophilic surface: 73.254

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs01285587
ENAMINE-ZINC02684918