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MMsINC code: MMs01032181

Type: Neutral
Formula: C₂₂H₂₈N₂O₃

SMILES:

O(C(=O)c1c(C)c(n(CC(=O)NC2CCCC2)c1C)-c1ccccc1)CC

InChI:

InChI=1/C22H28N2O3/c1-4-27-22(26)20-15(2)21(17-10-6-5-7-11-17)24(16(20)3)14-19(25)23-18-12-8-9-13-18/h5-7,10-11,18H,4,8-9,12-14H2,1-3H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.0785 kcal/mol

Physical Properties
Molecular Weight: 368.477 g/mol	logS: -4.42858	SlogP: 4.27384	Reactive groups: 0

Topological Properties
Globularity: 0.0902705	Sterimol/B1: 2.18998	Sterimol/B2: 2.34646	Sterimol/B3: 5.99745
Sterimol/B4: 10.8503	Sterimol/L: 16.4991

Surface and Volume Properties
Accessible surface: 668.843	Positive charged surface: 442.214	Negative charged surface: 226.629	Volume: 376.625
Hydrophobic surface: 583.634	Hydrophilic surface: 85.209

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.