MMsINC Database Search


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MMsINC code: MMs00460432

Type: Neutral
Formula: C₂₂H₂₄N₂O₂

SMILES:

O(C)c1ccc(cc1)\C=C\C12NC(=O)CN1c1c(cc(cc1)C)C2(C)C

InChI:

InChI=1/C22H24N2O2/c1-15-5-10-19-18(13-15)21(2,3)22(23-20(25)14-24(19)22)12-11-16-6-8-17(26-4)9-7-16/h5-13H,14H2,1-4H3,(H,23,25)/b12-11+/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=175.621 kcal/mol

Physical Properties
Molecular Weight: 348.446 g/mol	logS: -5.07509	SlogP: 3.64072	Reactive groups: 0

Topological Properties
Globularity: 0.112511	Sterimol/B1: 2.33696	Sterimol/B2: 3.80771	Sterimol/B3: 5.02288
Sterimol/B4: 9.62331	Sterimol/L: 16.5117

Surface and Volume Properties
Accessible surface: 610.383	Positive charged surface: 385.005	Negative charged surface: 225.378	Volume: 347.625
Hydrophobic surface: 496.723	Hydrophilic surface: 113.66

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.