MMsINC Database Search


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MMsINC code: MMs02707999

Type: Neutral
Formula: C₂₁H₁₇ClN₂O

SMILES:

Clc1ccc(-n2c(C)c(cc2C)\C=C/2\c3c(NC\2=O)cccc3)cc1

InChI:

InChI=1/C21H17ClN2O/c1-13-11-15(14(2)24(13)17-9-7-16(22)8-10-17)12-19-18-5-3-4-6-20(18)23-21(19)25/h3-12H,1-2H3,(H,23,25)/b19-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.637 kcal/mol

Physical Properties
Molecular Weight: 348.833 g/mol	logS: -5.51484	SlogP: 5.24024	Reactive groups: 0

Topological Properties
Globularity: 0.0409268	Sterimol/B1: 2.13732	Sterimol/B2: 2.29309	Sterimol/B3: 4.53185
Sterimol/B4: 6.84884	Sterimol/L: 19.1347

Surface and Volume Properties
Accessible surface: 592.591	Positive charged surface: 310.961	Negative charged surface: 281.631	Volume: 334.75
Hydrophobic surface: 523.974	Hydrophilic surface: 68.617

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.