MMsINC Database Search


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MMsINC code: MMs02725590

Type: Neutral
Formula: C₂₁H₁₈ClNO₂

SMILES:

Clc1cc(OCc2cc(ccc2)C(=O)NCc2ccccc2)ccc1

InChI:

InChI=1/C21H18ClNO2/c22-19-10-5-11-20(13-19)25-15-17-8-4-9-18(12-17)21(24)23-14-16-6-2-1-3-7-16/h1-13H,14-15H2,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.2464 kcal/mol

Physical Properties
Molecular Weight: 351.833 g/mol	logS: -5.85148	SlogP: 5.3818	Reactive groups: 0

Topological Properties
Globularity: 0.0487394	Sterimol/B1: 3.05535	Sterimol/B2: 3.69963	Sterimol/B3: 4.50713
Sterimol/B4: 4.81816	Sterimol/L: 20.5177

Surface and Volume Properties
Accessible surface: 646.856	Positive charged surface: 324.451	Negative charged surface: 322.406	Volume: 336.5
Hydrophobic surface: 590.795	Hydrophilic surface: 56.061

Pharmacophoric Properties
Hydrogen bond donors: 1	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.