MMsINC Database Search


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MMsINC code: MMs00355099

Type: Neutral
Formula: C₁₈H₁₈N₂O₂

SMILES:

O=C(Nc1ccccc1C(=O)NCC=C)c1ccccc1C

InChI:

InChI=1/C18H18N2O2/c1-3-12-19-17(21)15-10-6-7-11-16(15)20-18(22)14-9-5-4-8-13(14)2/h3-11H,1,12H2,2H3,(H,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.8955 kcal/mol

Physical Properties
Molecular Weight: 294.354 g/mol	logS: -4.47115	SlogP: 3.16312	Reactive groups: 0

Topological Properties
Globularity: 0.0322912	Sterimol/B1: 2.13271	Sterimol/B2: 3.79548	Sterimol/B3: 5.39432
Sterimol/B4: 6.14371	Sterimol/L: 16.3334

Surface and Volume Properties
Accessible surface: 553.648	Positive charged surface: 327.051	Negative charged surface: 226.597	Volume: 294.25
Hydrophobic surface: 445.775	Hydrophilic surface: 107.873

Pharmacophoric Properties
Hydrogen bond donors: 2	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.