MMsINC Database Search


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MMsINC code: MMs02747688

Type: Neutral
Formula: C₁₆H₁₆N₂O

SMILES:

O(Cc1[nH]c2c(n1)cccc2)c1c(cccc1C)C

InChI:

InChI=1/C16H16N2O/c1-11-6-5-7-12(2)16(11)19-10-15-17-13-8-3-4-9-14(13)18-15/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)=57.5993 kcal/mol

Physical Properties
Molecular Weight: 252.317 g/mol	logS: -3.77562	SlogP: 4.02514	Reactive groups: 0

Topological Properties
Globularity: 0.0734845	Sterimol/B1: 2.24405	Sterimol/B2: 3.76689	Sterimol/B3: 4.06325
Sterimol/B4: 7.25847	Sterimol/L: 15.908

Surface and Volume Properties
Accessible surface: 502.039	Positive charged surface: 297.132	Negative charged surface: 204.907	Volume: 257.25
Hydrophobic surface: 454.799	Hydrophilic surface: 47.24

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.