MMsINC Database Search


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MMsINC code: MMs02130539

Type: Neutral
Formula: C₁₄H₁₆N₂O₂

SMILES:

O(c1ccccc1OC(C)C)c1ncc(N)cc1

InChI:

InChI=1/C14H16N2O2/c1-10(2)17-12-5-3-4-6-13(12)18-14-8-7-11(15)9-16-14/h3-10H,15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.0819 kcal/mol

Physical Properties
Molecular Weight: 244.294 g/mol	logS: -2.64639	SlogP: 3.2433	Reactive groups: 0

Topological Properties
Globularity: 0.184726	Sterimol/B1: 2.45674	Sterimol/B2: 2.90029	Sterimol/B3: 5.38226
Sterimol/B4: 7.83438	Sterimol/L: 11.883

Surface and Volume Properties
Accessible surface: 489.809	Positive charged surface: 330.412	Negative charged surface: 159.397	Volume: 244.375
Hydrophobic surface: 381.593	Hydrophilic surface: 108.216

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.