MMsINC Database Search


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MMsINC code: MMs01434049

Type: Neutral
Formula: C₁₇H₁₆N₂O₂

SMILES:

O(C)c1cc(NC(=O)Cc2c3c([nH]c2)cccc3)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8781 kcal/mol

Physical Properties
Molecular Weight: 280.327 g/mol	logS: -3.75662	SlogP: 3.35767	Reactive groups: 0

Topological Properties
Globularity: 0.0821851	Sterimol/B1: 3.83859	Sterimol/B2: 3.86918	Sterimol/B3: 3.98048
Sterimol/B4: 5.68514	Sterimol/L: 16.5337

Surface and Volume Properties
Accessible surface: 531.41	Positive charged surface: 344.009	Negative charged surface: 183.965	Volume: 276
Hydrophobic surface: 439.704	Hydrophilic surface: 91.706

Pharmacophoric Properties
Hydrogen bond donors: 2	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.