MMsINC Database Search


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MMsINC code: MMs01063364

Type: Neutral
Formula: C₁₉H₁₇NO₂

SMILES:

O=C1C(\C(=N\Cc2ccc(cc2)C)\C1=O)c1ccc(cc1)C

InChI:

InChI=1/C19H17NO2/c1-12-3-7-14(8-4-12)11-20-17-16(18(21)19(17)22)15-9-5-13(2)6-10-15/h3-10,16H,11H2,1-2H3/b20-17-/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.171 kcal/mol

Physical Properties
Molecular Weight: 291.35 g/mol	logS: -5.24787	SlogP: 3.44644	Reactive groups: 0

Topological Properties
Globularity: 0.0607691	Sterimol/B1: 3.20923	Sterimol/B2: 3.62757	Sterimol/B3: 4.10212
Sterimol/B4: 5.28587	Sterimol/L: 17.9301

Surface and Volume Properties
Accessible surface: 566.064	Positive charged surface: 284.041	Negative charged surface: 266.218	Volume: 294.25
Hydrophobic surface: 459.465	Hydrophilic surface: 106.599

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.