MMsINC Database Search


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MMsINC code: MMs00315769

Type: Neutral
Formula: C₁₄H₁₆N₂O

SMILES:

O(C)c1ccccc1CNc1nccc(c1)C

InChI:

InChI=1/C14H16N2O/c1-11-7-8-15-14(9-11)16-10-12-5-3-4-6-13(12)17-2/h3-9H,10H2,1-2H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.954 kcal/mol

Physical Properties
Molecular Weight: 228.295 g/mol	logS: -2.52666	SlogP: 3.27712	Reactive groups: 0

Topological Properties
Globularity: 0.106936	Sterimol/B1: 2.38889	Sterimol/B2: 4.24279	Sterimol/B3: 5.40957
Sterimol/B4: 5.88618	Sterimol/L: 14.1087

Surface and Volume Properties
Accessible surface: 480.335	Positive charged surface: 342.034	Negative charged surface: 138.301	Volume: 238.25
Hydrophobic surface: 433.231	Hydrophilic surface: 47.104

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.