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MMsINC code: MMs00694214

Type: Ionized
Formula: C₂₁H₃₃N₂O₃+

SMILES:

O(C)c1c(cccc1OC)C[NH+]1CC(CCC1)C(=O)N1CCCCCC1

InChI:

InChI=1/C21H32N2O3/c1-25-19-11-7-9-17(20(19)26-2)15-22-12-8-10-18(16-22)21(24)23-13-5-3-4-6-14-23/h7,9,11,18H,3-6,8,10,12-16H2,1-2H3/p+1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.0404 kcal/mol

Physical Properties
Molecular Weight: 361.506 g/mol	logS: -2.66406	SlogP: 2.1677	Reactive groups: 0

Topological Properties
Globularity: 0.0770208	Sterimol/B1: 2.57226	Sterimol/B2: 3.96127	Sterimol/B3: 4.31594
Sterimol/B4: 7.20663	Sterimol/L: 17.5494

Surface and Volume Properties
Accessible surface: 647.859	Positive charged surface: 540.083	Negative charged surface: 107.776	Volume: 378.125
Hydrophobic surface: 610.064	Hydrophilic surface: 37.795

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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:

MMs00694213
CHEMBRIDGE-ZINC01458190