MMsINC Database Search


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MMsINC code: MMs00450302

Type: Neutral
Formula: C₂₂H₂₄N₂O₂

SMILES:

O(CC)c1ccc(cc1)\C=C\C12NC(=O)CN1c1c(cccc1)C2(C)C

InChI:

InChI=1/C22H24N2O2/c1-4-26-17-11-9-16(10-12-17)13-14-22-21(2,3)18-7-5-6-8-19(18)24(22)15-20(25)23-22/h5-14H,4,15H2,1-3H3,(H,23,25)/b14-13+/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=170.131 kcal/mol

Physical Properties
Molecular Weight: 348.446 g/mol	logS: -4.92838	SlogP: 3.7224	Reactive groups: 0

Topological Properties
Globularity: 0.0901614	Sterimol/B1: 4.22029	Sterimol/B2: 4.36345	Sterimol/B3: 4.50218
Sterimol/B4: 6.57337	Sterimol/L: 16.0226

Surface and Volume Properties
Accessible surface: 619.808	Positive charged surface: 374.671	Negative charged surface: 245.137	Volume: 352.125
Hydrophobic surface: 485.815	Hydrophilic surface: 133.993

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.