MMsINC Database Search


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MMsINC code: MMs01003358

Type: Neutral
Formula: C₁₅H₁₆N₂O₂

SMILES:

O1CCN=C1c1n(ccc1)Cc1ccccc1OC

InChI:

InChI=1/C15H16N2O2/c1-18-14-7-3-2-5-12(14)11-17-9-4-6-13(17)15-16-8-10-19-15/h2-7,9H,8,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.6803 kcal/mol

Physical Properties
Molecular Weight: 256.305 g/mol	logS: -2.31865	SlogP: 2.5882	Reactive groups: 0

Topological Properties
Globularity: 0.10611	Sterimol/B1: 3.17569	Sterimol/B2: 3.50741	Sterimol/B3: 5.12343
Sterimol/B4: 5.86186	Sterimol/L: 13.2198

Surface and Volume Properties
Accessible surface: 480.495	Positive charged surface: 342.091	Negative charged surface: 138.404	Volume: 255.5
Hydrophobic surface: 432.095	Hydrophilic surface: 48.4

Pharmacophoric Properties
Hydrogen bond donors: 0	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.