MMsINC Database Search


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MMsINC code: MMs00584836

Type: Neutral
Formula: C₁₆H₁₆N₂O₂

SMILES:

o1cccc1C(=O)NC(Cc1c2c([nH]c1)cccc2)C

InChI:

InChI=1/C16H16N2O2/c1-11(18-16(19)15-7-4-8-20-15)9-12-10-17-14-6-3-2-5-13(12)14/h2-8,10-11,17H,9H2,1H3,(H,18,19)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.7329 kcal/mol

Physical Properties
Molecular Weight: 268.316 g/mol	logS: -3.72906	SlogP: 3.12187	Reactive groups: 0

Topological Properties
Globularity: 0.187259	Sterimol/B1: 2.27894	Sterimol/B2: 2.79985	Sterimol/B3: 4.21961
Sterimol/B4: 9.61592	Sterimol/L: 12.1872

Surface and Volume Properties
Accessible surface: 490.151	Positive charged surface: 287.384	Negative charged surface: 199.977	Volume: 266.375
Hydrophobic surface: 386.901	Hydrophilic surface: 103.25

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.