MMsINC Database Search


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MMsINC code: MMs00157148

Type: Neutral
Formula: C₂₃H₃₁NO₂

SMILES:

O1CCC(CC1(C)C)(C(CNCc1ccccc1)CO)c1ccccc1

InChI:

InChI=1/C23H31NO2/c1-22(2)18-23(13-14-26-22,20-11-7-4-8-12-20)21(17-25)16-24-15-19-9-5-3-6-10-19/h3-12,21,24-25H,13-18H2,1-2H3/t21-,23+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=262.955 kcal/mol

Physical Properties
Molecular Weight: 353.506 g/mol	logS: -3.9271	SlogP: 4.1781	Reactive groups: 0

Topological Properties
Globularity: 0.165415	Sterimol/B1: 3.26302	Sterimol/B2: 3.9127	Sterimol/B3: 5.01755
Sterimol/B4: 9.136	Sterimol/L: 15.3879

Surface and Volume Properties
Accessible surface: 613.623	Positive charged surface: 408.099	Negative charged surface: 205.524	Volume: 366
Hydrophobic surface: 526.759	Hydrophilic surface: 86.864

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.