MMsINC Database Search


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MMsINC code: MMs03231524

Type: Neutral
Formula: C₁₈H₁₈N₂O₂

SMILES:

O=C(NCC=C)c1cc2cc(ccc2cc1)C(=O)NCC=C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.2214 kcal/mol

Physical Properties
Molecular Weight: 294.354 g/mol	logS: -4.54748	SlogP: 2.6714	Reactive groups: 0

Topological Properties
Globularity: 0.01053	Sterimol/B1: 2.25499	Sterimol/B2: 3.36724	Sterimol/B3: 3.87472
Sterimol/B4: 4.46447	Sterimol/L: 21.034

Surface and Volume Properties
Accessible surface: 584.818	Positive charged surface: 324.635	Negative charged surface: 249.825	Volume: 295.75
Hydrophobic surface: 376.887	Hydrophilic surface: 207.931

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.