MMsINC Database Search


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MMsINC code: MMs01612459

Type: Neutral
Formula: C₂₄H₂₃ClN₂O₃

SMILES:

Clc1ccc(cc1)CCNC(=O)COc1ccccc1C(=O)NCc1ccccc1

InChI:

InChI=1/C24H23ClN2O3/c25-20-12-10-18(11-13-20)14-15-26-23(28)17-30-22-9-5-4-8-21(22)24(29)27-16-19-6-2-1-3-7-19/h1-13H,14-17H2,(H,26,28)(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.0189 kcal/mol

Physical Properties
Molecular Weight: 422.912 g/mol	logS: -6.08552	SlogP: 4.27407	Reactive groups: 0

Topological Properties
Globularity: 0.0315544	Sterimol/B1: 3.3642	Sterimol/B2: 3.61672	Sterimol/B3: 3.62563
Sterimol/B4: 9.38496	Sterimol/L: 23.0851

Surface and Volume Properties
Accessible surface: 757.641	Positive charged surface: 420.322	Negative charged surface: 337.318	Volume: 405.5
Hydrophobic surface: 668.213	Hydrophilic surface: 89.428

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