MMsINC Database Search


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MMsINC code: MMs00801879

Type: Neutral
Formula: C₂₁H₂₂N₂O₃

SMILES:

O(CCCN1C=Nc2c(cccc2)C1=O)c1ccc(OC)cc1CC=C

InChI:

InChI=1/C21H22N2O3/c1-3-7-16-14-17(25-2)10-11-20(16)26-13-6-12-23-15-22-19-9-5-4-8-18(19)21(23)24/h3-5,8-11,14-15H,1,6-7,12-13H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0441 kcal/mol

Physical Properties
Molecular Weight: 350.418 g/mol	logS: -5.23677	SlogP: 4.00837	Reactive groups: 0

Topological Properties
Globularity: 0.0477528	Sterimol/B1: 2.22654	Sterimol/B2: 3.42291	Sterimol/B3: 4.29078
Sterimol/B4: 8.50927	Sterimol/L: 20.1602

Surface and Volume Properties
Accessible surface: 653.06	Positive charged surface: 440.744	Negative charged surface: 212.315	Volume: 348
Hydrophobic surface: 530.56	Hydrophilic surface: 122.5

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.