MMsINC Database Search


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MMsINC code: MMs00875767

Type: Neutral
Formula: C₂₄H₂₁ClN₂O₂

SMILES:

Clc1ccc(cc1)C(=O)NCCc1c2cc(OCc3ccccc3)ccc2[nH]c1

InChI:

InChI=1/C24H21ClN2O2/c25-20-8-6-18(7-9-20)24(28)26-13-12-19-15-27-23-11-10-21(14-22(19)23)29-16-17-4-2-1-3-5-17/h1-11,14-15,27H,12-13,16H2,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1714 kcal/mol

Physical Properties
Molecular Weight: 404.897 g/mol	logS: -6.20285	SlogP: 5.63917	Reactive groups: 0

Topological Properties
Globularity: 0.0555921	Sterimol/B1: 2.48287	Sterimol/B2: 3.63824	Sterimol/B3: 4.11298
Sterimol/B4: 10.8168	Sterimol/L: 19.2864

Surface and Volume Properties
Accessible surface: 717.26	Positive charged surface: 375.305	Negative charged surface: 337.676	Volume: 387.375
Hydrophobic surface: 617.837	Hydrophilic surface: 99.423

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.