MMsINC Database Search


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MMsINC code: MMs00846287

Type: Neutral
Formula: C₁₆H₁₆N₂O

SMILES:

O(CCn1c2c(nc1)cccc2)c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3643 kcal/mol

Physical Properties
Molecular Weight: 252.317 g/mol	logS: -4.01723	SlogP: 3.69012	Reactive groups: 0

Topological Properties
Globularity: 0.0756006	Sterimol/B1: 2.77946	Sterimol/B2: 2.93914	Sterimol/B3: 3.98839
Sterimol/B4: 5.47563	Sterimol/L: 15.8118

Surface and Volume Properties
Accessible surface: 511.229	Positive charged surface: 316.517	Negative charged surface: 194.712	Volume: 258.125
Hydrophobic surface: 476.703	Hydrophilic surface: 34.526

Pharmacophoric Properties
Hydrogen bond donors: 0	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.