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MMsINC code: MMs02926085

Type: Ionized
Formula: C₁₉H₂₈N₃O₃+

SMILES:

O=C(N1CCCCCC1)C1CCC[NH+](C1)Cc1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C19H27N3O3/c23-19(21-12-5-1-2-6-13-21)17-9-7-11-20(15-17)14-16-8-3-4-10-18(16)22(24)25/h3-4,8,10,17H,1-2,5-7,9,11-15H2/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.1227 kcal/mol

Physical Properties
Molecular Weight: 346.451 g/mol	logS: -3.35353	SlogP: 2.0587	Reactive groups: 0

Topological Properties
Globularity: 0.082558	Sterimol/B1: 2.98647	Sterimol/B2: 4.0465	Sterimol/B3: 4.22104
Sterimol/B4: 5.6244	Sterimol/L: 17.5933

Surface and Volume Properties
Accessible surface: 593.566	Positive charged surface: 410.548	Negative charged surface: 183.018	Volume: 346.25
Hydrophobic surface: 499.343	Hydrophilic surface: 94.223

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Parent related molecule:

MMs02926084
PUBCHEM-ZINC02786372