MMsINC Database Search


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MMsINC code: MMs01172848

Type: Neutral
Formula: C₂₄H₂₅ClN₂O₃

SMILES:

Clc1cc(ccc1)C(=O)N(CCC)CC(=O)N(Cc1ccccc1)Cc1occc1

InChI:

InChI=1/C24H25ClN2O3/c1-2-13-26(24(29)20-10-6-11-21(25)15-20)18-23(28)27(17-22-12-7-14-30-22)16-19-8-4-3-5-9-19/h3-12,14-15H,2,13,16-18H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.8442 kcal/mol

Physical Properties
Molecular Weight: 424.928 g/mol	logS: -6.04224	SlogP: 5.547	Reactive groups: 0

Topological Properties
Globularity: 0.20742	Sterimol/B1: 2.93901	Sterimol/B2: 6.44216	Sterimol/B3: 7.2972
Sterimol/B4: 7.87574	Sterimol/L: 15.6062

Surface and Volume Properties
Accessible surface: 670.07	Positive charged surface: 354.721	Negative charged surface: 315.348	Volume: 408.875
Hydrophobic surface: 586.124	Hydrophilic surface: 83.946

Pharmacophoric Properties
Hydrogen bond donors: 0	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.