MMsINC Database Search


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MMsINC code: MMs00102106

Type: Neutral
Formula: C₁₇H₁₆N₂O₂

SMILES:

o1c2c(nc1-c1cc(NC(=O)CCC)ccc1)cccc2

InChI:

InChI=1/C17H16N2O2/c1-2-6-16(20)18-13-8-5-7-12(11-13)17-19-14-9-3-4-10-15(14)21-17/h3-5,7-11H,2,6H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.0583 kcal/mol

Physical Properties
Molecular Weight: 280.327 g/mol	logS: -5.62699	SlogP: 4.2334	Reactive groups: 0

Topological Properties
Globularity: 0.0135618	Sterimol/B1: 2.74029	Sterimol/B2: 2.86923	Sterimol/B3: 2.90339
Sterimol/B4: 8.70686	Sterimol/L: 16.7276

Surface and Volume Properties
Accessible surface: 553.403	Positive charged surface: 345.402	Negative charged surface: 208.001	Volume: 277.125
Hydrophobic surface: 445.56	Hydrophilic surface: 107.843

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.