MMsINC Database Search


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MMsINC code: MMs01703106

Type: Neutral
Formula: C₁₇H₁₆N₂O₂

SMILES:

O(CCN1C=Nc2c(cccc2)C1=O)c1cc(ccc1)C

InChI:

InChI=1/C17H16N2O2/c1-13-5-4-6-14(11-13)21-10-9-19-12-18-16-8-3-2-7-15(16)17(19)20/h2-8,11-12H,9-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.826 kcal/mol

Physical Properties
Molecular Weight: 280.327 g/mol	logS: -4.30038	SlogP: 3.18962	Reactive groups: 0

Topological Properties
Globularity: 0.0917788	Sterimol/B1: 2.1788	Sterimol/B2: 3.62398	Sterimol/B3: 3.82058
Sterimol/B4: 7.68329	Sterimol/L: 14.3377

Surface and Volume Properties
Accessible surface: 528.947	Positive charged surface: 331.724	Negative charged surface: 197.224	Volume: 276.375
Hydrophobic surface: 470.699	Hydrophilic surface: 58.248

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.