MMsINC Database Search


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MMsINC code: MMs03902019

Type: Neutral
Formula: C₂₂H₂₄N₂O₂

SMILES:

O(C)c1cc(ccc1)\C=C/C12NC(=O)CN1c1c(cc(cc1)C)C2(C)C

InChI:

InChI=1/C22H24N2O2/c1-15-8-9-19-18(12-15)21(2,3)22(23-20(25)14-24(19)22)11-10-16-6-5-7-17(13-16)26-4/h5-13H,14H2,1-4H3,(H,23,25)/b11-10-/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=208.317 kcal/mol

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

Topological Properties
Globularity: 0.20869	Sterimol/B1: 2.37157	Sterimol/B2: 4.07697	Sterimol/B3: 4.97733
Sterimol/B4: 9.02888	Sterimol/L: 13.2238

Surface and Volume Properties
Accessible surface: 553.384	Positive charged surface: 364.065	Negative charged surface: 189.319	Volume: 344.875
Hydrophobic surface: 448.111	Hydrophilic surface: 105.273

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.