MMsINC Database Search


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MMsINC code: MMs02358875

Type: Neutral
Formula: C₂₂H₁₉NO

SMILES:

O=C(N(Cc1ccccc1)c1ccccc1)\C=C\c1ccccc1

InChI:

InChI=1/C22H19NO/c24-22(17-16-19-10-4-1-5-11-19)23(21-14-8-3-9-15-21)18-20-12-6-2-7-13-20/h1-17H,18H2/b17-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.9582 kcal/mol

Physical Properties
Molecular Weight: 313.4 g/mol	logS: -5.5226	SlogP: 5.1996	Reactive groups: 0

Topological Properties
Globularity: 0.11048	Sterimol/B1: 2.44376	Sterimol/B2: 3.38443	Sterimol/B3: 5.38005
Sterimol/B4: 8.18886	Sterimol/L: 15.5549

Surface and Volume Properties
Accessible surface: 588.714	Positive charged surface: 326.234	Negative charged surface: 262.481	Volume: 328
Hydrophobic surface: 559.743	Hydrophilic surface: 28.971

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.