MMsINC Database Search


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MMsINC code: MMs00245410

Type: Neutral
Formula: C₂₂H₂₄N₂O₂

SMILES:

O=C1Nc2cc(ccc2C=C1CN(C(=O)C)CCc1cc(ccc1)C)C

InChI:

InChI=1/C22H24N2O2/c1-15-5-4-6-18(11-15)9-10-24(17(3)25)14-20-13-19-8-7-16(2)12-21(19)23-22(20)26/h4-8,11-13H,9-10,14H2,1-3H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2864 kcal/mol

Physical Properties
Molecular Weight: 348.446 g/mol	logS: -5.07593	SlogP: 3.73011	Reactive groups: 0

Topological Properties
Globularity: 0.0789408	Sterimol/B1: 2.23122	Sterimol/B2: 3.98256	Sterimol/B3: 5.79291
Sterimol/B4: 5.93063	Sterimol/L: 18.3654

Surface and Volume Properties
Accessible surface: 631.271	Positive charged surface: 386.358	Negative charged surface: 244.912	Volume: 357.125
Hydrophobic surface: 540.952	Hydrophilic surface: 90.319

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.