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MMsINC code: MMs03694447

Type: Ionized
Formula: C₁₀H₁₅N₂O₂+

SMILES:

O=[N+]([O-])c1cc(ccc1)C[NH2+]CCC

InChI:

InChI=1/C10H14N2O2/c1-2-6-11-8-9-4-3-5-10(7-9)12(13)14/h3-5,7,11H,2,6,8H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.3496 kcal/mol

Physical Properties
Molecular Weight: 195.242 g/mol	logS: -2.4202	SlogP: 1.3346	Reactive groups: 0

Topological Properties
Globularity: 0.063485	Sterimol/B1: 2.62091	Sterimol/B2: 3.65465	Sterimol/B3: 4.46092
Sterimol/B4: 4.47188	Sterimol/L: 14.1377

Surface and Volume Properties
Accessible surface: 428.936	Positive charged surface: 261.035	Negative charged surface: 167.901	Volume: 199.875
Hydrophobic surface: 294.412	Hydrophilic surface: 134.524

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

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Parent related molecule:

MMs03694446
PUBCHEM-ZINC06380501