MMsINC Database Search


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MMsINC code: MMs02992618

Type: Neutral
Formula: C₁₆H₁₆N₂O

SMILES:

O=C(Nc1nccc(c1)C)\C=C\c1ccc(cc1)C

InChI:

InChI=1/C16H16N2O/c1-12-3-5-14(6-4-12)7-8-16(19)18-15-11-13(2)9-10-17-15/h3-11H,1-2H3,(H,17,18,19)/b8-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.4708 kcal/mol

Physical Properties
Molecular Weight: 252.317 g/mol	logS: -3.86165	SlogP: 3.35034	Reactive groups: 0

Topological Properties
Globularity: 0.00422287	Sterimol/B1: 2.26237	Sterimol/B2: 2.56204	Sterimol/B3: 2.99449
Sterimol/B4: 5.18453	Sterimol/L: 18.1479

Surface and Volume Properties
Accessible surface: 527.57	Positive charged surface: 318.323	Negative charged surface: 209.247	Volume: 260.5
Hydrophobic surface: 463.239	Hydrophilic surface: 64.331

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.