MMsINC Database Search


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MMsINC code: MMs03943388

Type: Neutral
Formula: C₂₃H₂₉NO₃

SMILES:

O1CC(N(C(=O)C(C(O)c2ccccc2)C(C)C)C1(C)C)c1ccccc1

InChI:

InChI=1/C23H29NO3/c1-16(2)20(21(25)18-13-9-6-10-14-18)22(26)24-19(15-27-23(24,3)4)17-11-7-5-8-12-17/h5-14,16,19-21,25H,15H2,1-4H3/t19-,20+,21+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.703 kcal/mol

Physical Properties
Molecular Weight: 367.489 g/mol	logS: -5.10637	SlogP: 4.5194	Reactive groups: 0

Topological Properties
Globularity: 0.239196	Sterimol/B1: 2.13699	Sterimol/B2: 3.90063	Sterimol/B3: 4.83829
Sterimol/B4: 8.3755	Sterimol/L: 14.4186

Surface and Volume Properties
Accessible surface: 550.289	Positive charged surface: 340.63	Negative charged surface: 209.659	Volume: 370.625
Hydrophobic surface: 442.437	Hydrophilic surface: 107.852

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.