MMsINC Database Search


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MMsINC code: MMs02644778

Type: Ionized
Formula: C₁₇H₂₀N₃O₂+

SMILES:

O=[N+]([O-])c1ccccc1C[NH+]1CCN(CC1)c1ccccc1

InChI:

InChI=1/C17H19N3O2/c21-20(22)17-9-5-4-6-15(17)14-18-10-12-19(13-11-18)16-7-2-1-3-8-16/h1-9H,10-14H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.493 kcal/mol

Physical Properties
Molecular Weight: 298.366 g/mol	logS: -3.89276	SlogP: 1.7663	Reactive groups: 0

Topological Properties
Globularity: 0.0750393	Sterimol/B1: 3.14097	Sterimol/B2: 3.49862	Sterimol/B3: 3.92551
Sterimol/B4: 5.48023	Sterimol/L: 16.4553

Surface and Volume Properties
Accessible surface: 535.403	Positive charged surface: 329.259	Negative charged surface: 206.145	Volume: 296
Hydrophobic surface: 452.883	Hydrophilic surface: 82.52

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

MMs02644777
PUBCHEM-ZINC00241388