MMsINC Database Search


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MMsINC code: MMs00114940

Type: Neutral
Formula: C₁₆H₁₆N₂O

SMILES:

O(C)c1cc2nc(n(c2cc1)Cc1ccccc1)C

InChI:

InChI=1/C16H16N2O/c1-12-17-15-10-14(19-2)8-9-16(15)18(12)11-13-6-4-3-5-7-13/h3-10H,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2282 kcal/mol

Physical Properties
Molecular Weight: 252.317 g/mol	logS: -3.50916	SlogP: 3.66802	Reactive groups: 0

Topological Properties
Globularity: 0.0856919	Sterimol/B1: 2.53887	Sterimol/B2: 2.92557	Sterimol/B3: 3.86473
Sterimol/B4: 8.31054	Sterimol/L: 14.4506

Surface and Volume Properties
Accessible surface: 486.617	Positive charged surface: 308.997	Negative charged surface: 177.62	Volume: 257.125
Hydrophobic surface: 438.64	Hydrophilic surface: 47.977

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.