MMsINC Database Search


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MMsINC code: MMs00623933

Type: Neutral
Formula: C₂₁H₁₇ClN₂O

SMILES:

Clc1ccc(cc1)\C=C\C(=O)N(Cc1ccccc1)c1ncccc1

InChI:

InChI=1/C21H17ClN2O/c22-19-12-9-17(10-13-19)11-14-21(25)24(20-8-4-5-15-23-20)16-18-6-2-1-3-7-18/h1-15H,16H2/b14-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.299 kcal/mol

Physical Properties
Molecular Weight: 348.833 g/mol	logS: -5.31001	SlogP: 5.248	Reactive groups: 0

Topological Properties
Globularity: 0.0707808	Sterimol/B1: 2.13753	Sterimol/B2: 2.34388	Sterimol/B3: 4.75291
Sterimol/B4: 8.73183	Sterimol/L: 17.3326

Surface and Volume Properties
Accessible surface: 592.009	Positive charged surface: 297.689	Negative charged surface: 294.32	Volume: 336.625
Hydrophobic surface: 542.133	Hydrophilic surface: 49.876

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.