MMsINC Database Search


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MMsINC code: MMs01003357

Type: Neutral
Formula: C₁₅H₁₆N₂O₂

SMILES:

O1CCN=C1c1n(ccc1)Cc1ccc(OC)cc1

InChI:

InChI=1/C15H16N2O2/c1-18-13-6-4-12(5-7-13)11-17-9-2-3-14(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)=60.6217 kcal/mol

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

Topological Properties
Globularity: 0.0683226	Sterimol/B1: 2.96276	Sterimol/B2: 3.86827	Sterimol/B3: 4.57024
Sterimol/B4: 5.8298	Sterimol/L: 16.3693

Surface and Volume Properties
Accessible surface: 505.518	Positive charged surface: 360.343	Negative charged surface: 145.176	Volume: 255
Hydrophobic surface: 444.902	Hydrophilic surface: 60.616

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.