MMsINC Database Search


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MMsINC code: MMs01863555

Type: Neutral
Formula: C₂₃H₂₀ClN₃O₄

SMILES:

Clc1ccc(NC(=O)c2cc(OC)c(OC)c(OC)c2)cc1-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C23H20ClN3O4/c1-29-19-10-13(11-20(30-2)21(19)31-3)23(28)25-14-8-9-16(24)15(12-14)22-26-17-6-4-5-7-18(17)27-22/h4-12H,1-3H3,(H,25,28)(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.355 kcal/mol

Physical Properties
Molecular Weight: 437.883 g/mol	logS: -7.34566	SlogP: 5.1614	Reactive groups: 0

Topological Properties
Globularity: 0.0395558	Sterimol/B1: 2.39853	Sterimol/B2: 2.46113	Sterimol/B3: 5.13298
Sterimol/B4: 10.0931	Sterimol/L: 19.5944

Surface and Volume Properties
Accessible surface: 718.149	Positive charged surface: 477.067	Negative charged surface: 241.082	Volume: 392.375
Hydrophobic surface: 638.655	Hydrophilic surface: 79.494

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.