MMsINC Database Search


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MMsINC code: MMs03703885

Type: Neutral
Formula: C₂₁H₁₇ClN₂O₂

SMILES:

Clc1ccccc1\C=C\C(=O)Nc1ncccc1OCc1ccccc1

InChI:

InChI=1/C21H17ClN2O2/c22-18-10-5-4-9-17(18)12-13-20(25)24-21-19(11-6-14-23-21)26-15-16-7-2-1-3-8-16/h1-14H,15H2,(H,23,24,25)/b13-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.3776 kcal/mol

Physical Properties
Molecular Weight: 364.832 g/mol	logS: -5.46638	SlogP: 5.2323	Reactive groups: 0

Topological Properties
Globularity: 0.0323616	Sterimol/B1: 2.5541	Sterimol/B2: 3.61705	Sterimol/B3: 3.62005
Sterimol/B4: 10.9332	Sterimol/L: 16.3185

Surface and Volume Properties
Accessible surface: 650.212	Positive charged surface: 343.745	Negative charged surface: 306.466	Volume: 344.375
Hydrophobic surface: 586.985	Hydrophilic surface: 63.227

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.