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MMsINC code: MMs02294890

Type: Ionized
Formula: C₁₉H₃₁N₂O₃+

SMILES:

O(CCCC)c1ccc(cc1N)C(OCC[NH2+]C1CCCCC1)=O

InChI:

InChI=1/C19H30N2O3/c1-2-3-12-23-18-10-9-15(14-17(18)20)19(22)24-13-11-21-16-7-5-4-6-8-16/h9-10,14,16,21H,2-8,11-13,20H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.333 kcal/mol

Physical Properties
Molecular Weight: 335.468 g/mol	logS: -3.79576	SlogP: 2.5006	Reactive groups: 0

Topological Properties
Globularity: 0.0672268	Sterimol/B1: 3.38392	Sterimol/B2: 3.44578	Sterimol/B3: 4.1681
Sterimol/B4: 8.53224	Sterimol/L: 17.8253

Surface and Volume Properties
Accessible surface: 671.161	Positive charged surface: 533.549	Negative charged surface: 137.612	Volume: 356.625
Hydrophobic surface: 533.847	Hydrophilic surface: 137.314

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs02294889
NCID-ZINC01656374