MMsINC Database Search


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MMsINC code: MMs01404582

Type: Neutral
Formula: C₂₃H₂₁ClN₂O₃

SMILES:

Clc1ccc(cc1)CCNC(=O)CNC(=O)c1ccc(Oc2ccccc2)cc1

InChI:

InChI=1/C23H21ClN2O3/c24-19-10-6-17(7-11-19)14-15-25-22(27)16-26-23(28)18-8-12-21(13-9-18)29-20-4-2-1-3-5-20/h1-13H,14-16H2,(H,25,27)(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.9474 kcal/mol

Physical Properties
Molecular Weight: 408.885 g/mol	logS: -6.04995	SlogP: 4.22097	Reactive groups: 0

Topological Properties
Globularity: 0.0322905	Sterimol/B1: 2.85479	Sterimol/B2: 2.90394	Sterimol/B3: 4.84633
Sterimol/B4: 7.14878	Sterimol/L: 23.6312

Surface and Volume Properties
Accessible surface: 724.898	Positive charged surface: 390.808	Negative charged surface: 334.089	Volume: 386.375
Hydrophobic surface: 627.429	Hydrophilic surface: 97.469

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.