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MMsINC code: MMs03140719

Type: Ionized
Formula: C₁₈H₂₉N₂O₃+

SMILES:

O(C)c1c(cccc1OC)C[NH+]1CCC(CC1)C(=O)NC(C)C

InChI:

InChI=1/C18H28N2O3/c1-13(2)19-18(21)14-8-10-20(11-9-14)12-15-6-5-7-16(22-3)17(15)23-4/h5-7,13-14H,8-12H2,1-4H3,(H,19,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.094 kcal/mol

Physical Properties
Molecular Weight: 321.441 g/mol	logS: -2.46855	SlogP: 1.2897	Reactive groups: 0

Topological Properties
Globularity: 0.121924	Sterimol/B1: 2.76861	Sterimol/B2: 4.56642	Sterimol/B3: 4.87001
Sterimol/B4: 7.05473	Sterimol/L: 17.1704

Surface and Volume Properties
Accessible surface: 614.329	Positive charged surface: 498.436	Negative charged surface: 115.893	Volume: 338.875
Hydrophobic surface: 523.234	Hydrophilic surface: 91.095

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

search links for this molecule:

Parent related molecule:

MMs03140718
PUBCHEM-ZINC04603741