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MMsINC code: MMs03252204

Type: Ionized
Formula: C₁₉H₃₁N₂O₄+

SMILES:

O(CC(O)C[NH2+]C(C)(C)C)c1ccc(cc1[N+](=O)[O-])C1CCCCC1

InChI:

InChI=1/C19H30N2O4/c1-19(2,3)20-12-16(22)13-25-18-10-9-15(11-17(18)21(23)24)14-7-5-4-6-8-14/h9-11,14,16,20,22H,4-8,12-13H2,1-3H3/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7086 kcal/mol

Physical Properties
Molecular Weight: 351.467 g/mol	logS: -5.69511	SlogP: 2.7441	Reactive groups: 0

Topological Properties
Globularity: 0.0572191	Sterimol/B1: 3.02173	Sterimol/B2: 3.05001	Sterimol/B3: 4.48627
Sterimol/B4: 6.70734	Sterimol/L: 19.2022

Surface and Volume Properties
Accessible surface: 644.6	Positive charged surface: 455.886	Negative charged surface: 188.715	Volume: 356.5
Hydrophobic surface: 498.195	Hydrophilic surface: 146.405

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

MMs03252203
PUBCHEM-ZINC05379763