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MMsINC code: MMs02856862

Type: Ionized
Formula: C₁₈H₂₉N₂O₃+

SMILES:

O(CC)c1cccc(OCC)c1C(=O)NCC1[NH+](CCC1)CC

InChI:

InChI=1/C18H28N2O3/c1-4-20-12-8-9-14(20)13-19-18(21)17-15(22-5-2)10-7-11-16(17)23-6-3/h7,10-11,14H,4-6,8-9,12-13H2,1-3H3,(H,19,21)/p+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8868 kcal/mol

Physical Properties
Molecular Weight: 321.441 g/mol	logS: -3.03928	SlogP: 1.281	Reactive groups: 0

Topological Properties
Globularity: 0.0763645	Sterimol/B1: 3.04824	Sterimol/B2: 3.85027	Sterimol/B3: 5.25055
Sterimol/B4: 8.31618	Sterimol/L: 15.2301

Surface and Volume Properties
Accessible surface: 609.338	Positive charged surface: 472.045	Negative charged surface: 137.294	Volume: 341
Hydrophobic surface: 496.602	Hydrophilic surface: 112.736

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02856861
PUBCHEM-ZINC02021789