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MMsINC code: MMs01190828

Type: Neutral
Formula: C₂₂H₂₅NO₂

SMILES:

OC(=O)CC(c1ccc(cc1)C(C)(C)C)c1c2c(n(c1)C)cccc2

InChI:

InChI=1/C22H25NO2/c1-22(2,3)16-11-9-15(10-12-16)18(13-21(24)25)19-14-23(4)20-8-6-5-7-17(19)20/h5-12,14,18H,13H2,1-4H3,(H,24,25)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.687 kcal/mol

Physical Properties
Molecular Weight: 335.447 g/mol	logS: -5.14362	SlogP: 5.4416	Reactive groups: 0

Topological Properties
Globularity: 0.184848	Sterimol/B1: 3.31815	Sterimol/B2: 3.70468	Sterimol/B3: 5.9057
Sterimol/B4: 7.33247	Sterimol/L: 15.3389

Surface and Volume Properties
Accessible surface: 609.131	Positive charged surface: 394.449	Negative charged surface: 212.15	Volume: 346.5
Hydrophobic surface: 467.779	Hydrophilic surface: 141.352

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01190829
COMGENEX-ZINC06710182