MMsINC Database Search


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MMsINC code: MMs01364072

Type: Neutral
Formula: C₂₄H₂₃ClN₂O₃

SMILES:

Clc1ccccc1CNC(=O)COC(=O)c1ccccc1Nc1cccc(C)c1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.796 kcal/mol

Physical Properties
Molecular Weight: 422.912 g/mol	logS: -6.69608	SlogP: 5.44004	Reactive groups: 0

Topological Properties
Globularity: 0.0682105	Sterimol/B1: 2.21958	Sterimol/B2: 3.98854	Sterimol/B3: 4.71207
Sterimol/B4: 11.1549	Sterimol/L: 17.4113

Surface and Volume Properties
Accessible surface: 722.18	Positive charged surface: 404.539	Negative charged surface: 317.641	Volume: 402
Hydrophobic surface: 643.386	Hydrophilic surface: 78.794

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.