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MMsINC code: MMs01663430

Type: Tautomer
Formula: C₂₀H₃₂N₂O₃

SMILES:

O(C)c1cc(ccc1OC)C(N(C)C)CNC(=O)CC1CCCCC1

InChI:

InChI=1/C20H32N2O3/c1-22(2)17(16-10-11-18(24-3)19(13-16)25-4)14-21-20(23)12-15-8-6-5-7-9-15/h10-11,13,15,17H,5-9,12,14H2,1-4H3,(H,21,23)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.263 kcal/mol

Physical Properties
Molecular Weight: 348.487 g/mol	logS: -4.21285	SlogP: 3.4886	Reactive groups: 0

Topological Properties
Globularity: 0.101591	Sterimol/B1: 3.02748	Sterimol/B2: 3.69079	Sterimol/B3: 5.78716
Sterimol/B4: 6.5335	Sterimol/L: 18.6712

Surface and Volume Properties
Accessible surface: 656.603	Positive charged surface: 546.05	Negative charged surface: 110.552	Volume: 362.5
Hydrophobic surface: 610.459	Hydrophilic surface: 46.144

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs01663429
ENAMINE-ZINC06451708