MMsINC Database Search


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MMsINC code: MMs00615524

Type: Neutral
Formula: C₁₈H₁₆N₂O

SMILES:

O(C)c1nc(cc(n1)-c1ccccc1)-c1ccc(cc1)C

InChI:

InChI=1/C18H16N2O/c1-13-8-10-15(11-9-13)17-12-16(19-18(20-17)21-2)14-6-4-3-5-7-14/h3-12H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4411 kcal/mol

Physical Properties
Molecular Weight: 276.339 g/mol	logS: -6.20414	SlogP: 4.12762	Reactive groups: 0

Topological Properties
Globularity: 0.00590938	Sterimol/B1: 2.3786	Sterimol/B2: 2.51235	Sterimol/B3: 4.76388
Sterimol/B4: 7.47071	Sterimol/L: 15.9263

Surface and Volume Properties
Accessible surface: 536.455	Positive charged surface: 313.81	Negative charged surface: 212.024	Volume: 282.5
Hydrophobic surface: 486.524	Hydrophilic surface: 49.931

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.