MMsINC Database Search


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MMsINC code: MMs00094760

Type: Neutral
Formula: C₁₆H₁₆N₂O

SMILES:

O(CC)c1cc2ncn(c2cc1)Cc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.2027 kcal/mol

Physical Properties
Molecular Weight: 252.317 g/mol	logS: -3.84408	SlogP: 3.7497	Reactive groups: 0

Topological Properties
Globularity: 0.0686939	Sterimol/B1: 2.70415	Sterimol/B2: 4.03373	Sterimol/B3: 4.1288
Sterimol/B4: 5.63711	Sterimol/L: 15.1646

Surface and Volume Properties
Accessible surface: 499.62	Positive charged surface: 318.839	Negative charged surface: 180.781	Volume: 257.5
Hydrophobic surface: 431.874	Hydrophilic surface: 67.746

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.