MMsINC Database Search


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MMsINC code: MMs02290474

Type: Neutral
Formula: C₁₆H₁₆N₂O₂

SMILES:

O(C(=O)c1[nH]cc(C)c1-c1c2c([nH]c1)cccc2)CC

InChI:

InChI=1/C16H16N2O2/c1-3-20-16(19)15-14(10(2)8-18-15)12-9-17-13-7-5-4-6-11(12)13/h4-9,17-18H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.7051 kcal/mol

Physical Properties
Molecular Weight: 268.316 g/mol	logS: -3.56671	SlogP: 3.64812	Reactive groups: 0

Topological Properties
Globularity: 0.17208	Sterimol/B1: 3.12261	Sterimol/B2: 4.28682	Sterimol/B3: 4.51898
Sterimol/B4: 7.16012	Sterimol/L: 13.2945

Surface and Volume Properties
Accessible surface: 519.377	Positive charged surface: 334.481	Negative charged surface: 183.778	Volume: 264.75
Hydrophobic surface: 378.462	Hydrophilic surface: 140.915

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.