MMsINC Database Search


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MMsINC code: MMs00784920

Type: Neutral
Formula: C₁₆H₁₆N₂O

SMILES:

O(C(C)c1[nH]c2c(n1)cccc2)c1cc(ccc1)C

InChI:

InChI=1/C16H16N2O/c1-11-6-5-7-13(10-11)19-12(2)16-17-14-8-3-4-9-15(14)18-16/h3-10,12H,1-2H3,(H,17,18)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4894 kcal/mol

Physical Properties
Molecular Weight: 252.317 g/mol	logS: -4.25581	SlogP: 4.10682	Reactive groups: 0

Topological Properties
Globularity: 0.0796089	Sterimol/B1: 2.40815	Sterimol/B2: 3.91867	Sterimol/B3: 3.94308
Sterimol/B4: 6.36724	Sterimol/L: 15.5983

Surface and Volume Properties
Accessible surface: 506.357	Positive charged surface: 303.601	Negative charged surface: 202.756	Volume: 257.25
Hydrophobic surface: 439.578	Hydrophilic surface: 66.779

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.