MMsINC Database Search


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MMsINC code: MMs00820259

Type: Ionized
Formula: C₁₅H₂₂N₃O₃+

SMILES:

OCCN1CC[NH+](CC1)C\C=C\c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C15H21N3O3/c19-13-12-17-10-8-16(9-11-17)7-3-5-14-4-1-2-6-15(14)18(20)21/h1-6,19H,7-13H2/p+1/b5-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.6647 kcal/mol

Physical Properties
Molecular Weight: 292.359 g/mol	logS: -2.37218	SlogP: -0.1992	Reactive groups: 0

Topological Properties
Globularity: 0.0969117	Sterimol/B1: 2.26847	Sterimol/B2: 2.6233	Sterimol/B3: 5.38988
Sterimol/B4: 5.95184	Sterimol/L: 16.6503

Surface and Volume Properties
Accessible surface: 558.804	Positive charged surface: 380.374	Negative charged surface: 178.429	Volume: 289.5
Hydrophobic surface: 416.716	Hydrophilic surface: 142.088

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs00820258
CHEMBRIDGE-ZINC04987152