MMsINC Database Search


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MMsINC code: MMs02638340

Type: Neutral
Formula: C₂₁H₁₇ClN₂O

SMILES:

Clc1ccccc1\C=C(\C(=O)NCc1ncccc1)/c1ccccc1

InChI:

InChI=1/C21H17ClN2O/c22-20-12-5-4-10-17(20)14-19(16-8-2-1-3-9-16)21(25)24-15-18-11-6-7-13-23-18/h1-14H,15H2,(H,24,25)/b19-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.5536 kcal/mol

Physical Properties
Molecular Weight: 348.833 g/mol	logS: -5.21129	SlogP: 4.8584	Reactive groups: 0

Topological Properties
Globularity: 0.120036	Sterimol/B1: 2.33646	Sterimol/B2: 3.6824	Sterimol/B3: 4.28526
Sterimol/B4: 8.81347	Sterimol/L: 15.7162

Surface and Volume Properties
Accessible surface: 619.982	Positive charged surface: 348.645	Negative charged surface: 271.337	Volume: 336.875
Hydrophobic surface: 585.463	Hydrophilic surface: 34.519

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.