MMsINC Database Search


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MMsINC code: MMs00821165

Type: Ionized
Formula: C₁₄H₂₀N₃O₂+

SMILES:

O=[N+]([O-])c1ccccc1\C=C\C[NH+]1CCN(CC1)C

InChI:

InChI=1/C14H19N3O2/c1-15-9-11-16(12-10-15)8-4-6-13-5-2-3-7-14(13)17(18)19/h2-7H,8-12H2,1H3/p+1/b6-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9788 kcal/mol

Physical Properties
Molecular Weight: 262.333 g/mol	logS: -2.57472	SlogP: 0.4383	Reactive groups: 0

Topological Properties
Globularity: 0.0976575	Sterimol/B1: 2.15654	Sterimol/B2: 4.12974	Sterimol/B3: 4.93861
Sterimol/B4: 5.01965	Sterimol/L: 15.9664

Surface and Volume Properties
Accessible surface: 517.799	Positive charged surface: 365.756	Negative charged surface: 152.043	Volume: 267.625
Hydrophobic surface: 414.29	Hydrophilic surface: 103.509

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:

MMs00821164
CHEMBRIDGE-ZINC04989038