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MMsINC code: MMs01299274

Type: Neutral
Formula: C₂₂H₃₂N₂O₂

SMILES:

O(CC(O)CNC1CC(NC(C1)(C)C)(C)C)c1cc2c(cc1)cccc2

InChI:

InChI=1/C22H32N2O2/c1-21(2)12-18(13-22(3,4)24-21)23-14-19(25)15-26-20-10-9-16-7-5-6-8-17(16)11-20/h5-11,18-19,23-25H,12-15H2,1-4H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7774 kcal/mol

Physical Properties
Molecular Weight: 356.51 g/mol	logS: -4.5057	SlogP: 3.4783	Reactive groups: 0

Topological Properties
Globularity: 0.0481142	Sterimol/B1: 2.0515	Sterimol/B2: 3.74619	Sterimol/B3: 5.00532
Sterimol/B4: 6.19274	Sterimol/L: 20.4998

Surface and Volume Properties
Accessible surface: 670.461	Positive charged surface: 445.672	Negative charged surface: 213.948	Volume: 376.375
Hydrophobic surface: 534.901	Hydrophilic surface: 135.56

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs01299275
ENAMINE-ZINC03185585