MMsINC Database Search


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MMsINC code: MMs03397636

Type: Neutral
Formula: C₁₆H₁₆N₂O

SMILES:

O(Cc1[nH]c2cc(ccc2n1)C)c1cc(ccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.3155 kcal/mol

Physical Properties
Molecular Weight: 252.317 g/mol	logS: -4.40252	SlogP: 4.02514	Reactive groups: 0

Topological Properties
Globularity: 0.00687443	Sterimol/B1: 2.29467	Sterimol/B2: 2.37891	Sterimol/B3: 2.51235
Sterimol/B4: 6.23576	Sterimol/L: 16.7722

Surface and Volume Properties
Accessible surface: 517.614	Positive charged surface: 313.999	Negative charged surface: 203.615	Volume: 258
Hydrophobic surface: 465.514	Hydrophilic surface: 52.1

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.