MMsINC Database Search


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MMsINC code: MMs00820644

Type: Ionized
Formula: C₁₄H₁₉N₂O₃+

SMILES:

OC1CC[NH+](CC1)C\C=C\c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C14H18N2O3/c17-13-7-10-15(11-8-13)9-3-5-12-4-1-2-6-14(12)16(18)19/h1-6,13,17H,7-11H2/p+1/b5-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.5289 kcal/mol

Physical Properties
Molecular Weight: 263.317 g/mol	logS: -2.87783	SlogP: 0.6476	Reactive groups: 0

Topological Properties
Globularity: 0.0488736	Sterimol/B1: 2.56192	Sterimol/B2: 2.83218	Sterimol/B3: 3.54895
Sterimol/B4: 6.68519	Sterimol/L: 15.0872

Surface and Volume Properties
Accessible surface: 507.115	Positive charged surface: 326.875	Negative charged surface: 180.241	Volume: 258.125
Hydrophobic surface: 357.444	Hydrophilic surface: 149.671

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00820643
CHEMBRIDGE-ZINC04988240