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MMsINC code: MMs02228618

Type: Ionized
Formula: C₁₅H₁₉N₂O₃+

SMILES:

O=C(C(C[NH+]1CCCCC1)=C)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C15H18N2O3/c1-12(11-16-9-3-2-4-10-16)15(18)13-5-7-14(8-6-13)17(19)20/h5-8H,1-4,9-11H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.7089 kcal/mol

Physical Properties
Molecular Weight: 275.328 g/mol	logS: -3.61349	SlogP: 1.4025	Reactive groups: 1

Topological Properties
Globularity: 0.0460382	Sterimol/B1: 2.097	Sterimol/B2: 2.54082	Sterimol/B3: 4.74588
Sterimol/B4: 5.21817	Sterimol/L: 16.5858

Surface and Volume Properties
Accessible surface: 513.811	Positive charged surface: 315.995	Negative charged surface: 197.816	Volume: 271.375
Hydrophobic surface: 367.478	Hydrophilic surface: 146.333

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs02228617
NCID-ZINC01567591