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MMsINC code: MMs02826695

Type: Ionized
Formula: C₁₅H₂₀N₃O₂+

SMILES:

O=[N+]([O-])c1cc2[nH]cc(c2cc1)C[NH+]1CCCCCC1

InChI:

InChI=1/C15H19N3O2/c19-18(20)13-5-6-14-12(10-16-15(14)9-13)11-17-7-3-1-2-4-8-17/h5-6,9-10,16H,1-4,7-8,11H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.7323 kcal/mol

Physical Properties
Molecular Weight: 274.344 g/mol	logS: -3.26799	SlogP: 2.3014	Reactive groups: 0

Topological Properties
Globularity: 0.116451	Sterimol/B1: 2.49933	Sterimol/B2: 3.11577	Sterimol/B3: 4.62327
Sterimol/B4: 5.68449	Sterimol/L: 15.3174

Surface and Volume Properties
Accessible surface: 503.007	Positive charged surface: 321.081	Negative charged surface: 179.589	Volume: 268.75
Hydrophobic surface: 363.645	Hydrophilic surface: 139.362

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Parent related molecule:

MMs02826694
PUBCHEM-ZINC01852834