MMsINC Database Search


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MMsINC code: MMs02746296

Type: Neutral
Formula: C₁₂H₁₄N₂O₂

SMILES:

O(C)c1cc2cc(n(c2cc1)C)CC(=O)N

InChI:

InChI=1/C12H14N2O2/c1-14-9(7-12(13)15)5-8-6-10(16-2)3-4-11(8)14/h3-6H,7H2,1-2H3,(H2,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.1032 kcal/mol

Physical Properties
Molecular Weight: 218.256 g/mol	logS: -2.08568	SlogP: 1.57387	Reactive groups: 0

Topological Properties
Globularity: 0.0434866	Sterimol/B1: 2.08635	Sterimol/B2: 2.6918	Sterimol/B3: 3.57052
Sterimol/B4: 6.21394	Sterimol/L: 14.7247

Surface and Volume Properties
Accessible surface: 440.669	Positive charged surface: 318.902	Negative charged surface: 115.927	Volume: 214
Hydrophobic surface: 323.58	Hydrophilic surface: 117.089

Pharmacophoric Properties
Hydrogen bond donors: 1	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.