MMsINC Database Search


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MMsINC code: MMs02644716

Type: Ionized
Formula: C₁₇H₂₀N₃O₂+

SMILES:

O=[N+]([O-])c1cc(ccc1)C[NH+]1CCN(CC1)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.83 kcal/mol

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

Topological Properties
Globularity: 0.0697117	Sterimol/B1: 3.20002	Sterimol/B2: 3.79196	Sterimol/B3: 4.13805
Sterimol/B4: 4.85275	Sterimol/L: 17.4412

Surface and Volume Properties
Accessible surface: 548.03	Positive charged surface: 331.49	Negative charged surface: 216.54	Volume: 297.25
Hydrophobic surface: 434.047	Hydrophilic surface: 113.983

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:

MMs02644715
PUBCHEM-ZINC00241094