MMsINC Database Search


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MMsINC code: MMs00089466

Type: Neutral
Formula: C₁₆H₁₆N₂O

SMILES:

OCc1nc2c(n1Cc1cc(ccc1)C)cccc2

InChI:

InChI=1/C16H16N2O/c1-12-5-4-6-13(9-12)10-18-15-8-3-2-7-14(15)17-16(18)11-19/h2-9,19H,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.6153 kcal/mol

Physical Properties
Molecular Weight: 252.317 g/mol	logS: -3.54325	SlogP: 3.41812	Reactive groups: 0

Topological Properties
Globularity: 0.130324	Sterimol/B1: 2.31924	Sterimol/B2: 2.83715	Sterimol/B3: 4.1431
Sterimol/B4: 8.21029	Sterimol/L: 12.0784

Surface and Volume Properties
Accessible surface: 475.468	Positive charged surface: 294.706	Negative charged surface: 180.761	Volume: 259.125
Hydrophobic surface: 389.463	Hydrophilic surface: 86.005

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.