MMsINC Database Search


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MMsINC code: MMs00722220

Type: Neutral
Formula: C₂₂H₂₅NO₃

SMILES:

O(C(=O)C(NC(=O)\C(=C/c1ccccc1)\c1ccccc1)CC(C)C)C

InChI:

InChI=1/C22H25NO3/c1-16(2)14-20(22(25)26-3)23-21(24)19(18-12-8-5-9-13-18)15-17-10-6-4-7-11-17/h4-13,15-16,20H,14H2,1-3H3,(H,23,24)/b19-15+/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.731 kcal/mol

Physical Properties
Molecular Weight: 351.446 g/mol	logS: -5.78191	SlogP: 3.9311	Reactive groups: 0

Topological Properties
Globularity: 0.0833492	Sterimol/B1: 2.43067	Sterimol/B2: 2.73867	Sterimol/B3: 5.27942
Sterimol/B4: 7.56254	Sterimol/L: 16.5383

Surface and Volume Properties
Accessible surface: 634.653	Positive charged surface: 423.197	Negative charged surface: 211.456	Volume: 359.625
Hydrophobic surface: 542.453	Hydrophilic surface: 92.2

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.