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MMsINC code: MMs03269831

Type: Ionized
Formula: C₁₉H₃₃N₂O₄+

SMILES:

O(CCC(C)C)c1ccccc1C(=O)NCCC[NH+](CCO)CCO

InChI:

InChI=1/C19H32N2O4/c1-16(2)8-15-25-18-7-4-3-6-17(18)19(24)20-9-5-10-21(11-13-22)12-14-23/h3-4,6-7,16,22-23H,5,8-15H2,1-2H3,(H,20,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.3769 kcal/mol

Physical Properties
Molecular Weight: 353.483 g/mol	logS: -2.811	SlogP: 0.1009	Reactive groups: 0

Topological Properties
Globularity: 0.0780594	Sterimol/B1: 2.27063	Sterimol/B2: 3.70242	Sterimol/B3: 4.69185
Sterimol/B4: 11.4266	Sterimol/L: 16.3536

Surface and Volume Properties
Accessible surface: 688.563	Positive charged surface: 544.96	Negative charged surface: 143.603	Volume: 374.125
Hydrophobic surface: 527.37	Hydrophilic surface: 161.193

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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:

MMs03269830
PUBCHEM-ZINC05441124