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MMsINC code: MMs03210123

Type: Neutral
Formula: C₂₃H₃₀N₂O₂

SMILES:

O(CC(O)CNC(C)(C)C)c1ccccc1C#Cc1ccccc1N(C)C

InChI:

InChI=1/C23H30N2O2/c1-23(2,3)24-16-20(26)17-27-22-13-9-7-11-19(22)15-14-18-10-6-8-12-21(18)25(4)5/h6-13,20,24,26H,16-17H2,1-5H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.131 kcal/mol

Physical Properties
Molecular Weight: 366.505 g/mol	logS: -4.5784	SlogP: 3.28021	Reactive groups: 0

Topological Properties
Globularity: 0.0512844	Sterimol/B1: 2.33262	Sterimol/B2: 5.00075	Sterimol/B3: 5.12284
Sterimol/B4: 8.0164	Sterimol/L: 17.4935

Surface and Volume Properties
Accessible surface: 674.901	Positive charged surface: 468.996	Negative charged surface: 205.905	Volume: 397
Hydrophobic surface: 584.11	Hydrophilic surface: 90.791

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs03210124
PUBCHEM-ZINC05138135