MMsINC Database Search


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MMsINC code: MMs00491657

Type: Neutral
Formula: C₁₈H₁₅NO₂

SMILES:

O1C(=N\C(=C\c2ccc(cc2C)C)\C1=O)c1ccccc1

InChI:

InChI=1/C18H15NO2/c1-12-8-9-15(13(2)10-12)11-16-18(20)21-17(19-16)14-6-4-3-5-7-14/h3-11H,1-2H3/b16-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.6803 kcal/mol

Physical Properties
Molecular Weight: 277.323 g/mol	logS: -6.00485	SlogP: 3.64794	Reactive groups: 0

Topological Properties
Globularity: 0.0228406	Sterimol/B1: 2.60046	Sterimol/B2: 2.84765	Sterimol/B3: 2.92125
Sterimol/B4: 6.1175	Sterimol/L: 17.4558

Surface and Volume Properties
Accessible surface: 527.987	Positive charged surface: 303.12	Negative charged surface: 224.867	Volume: 275.25
Hydrophobic surface: 462.358	Hydrophilic surface: 65.629

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.