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MMsINC code: MMs02865257

Type: Ionized
Formula: C₁₉H₂₅N₂O₂+

SMILES:

Oc1cc(O)ccc1\C(=N/CC[NH+](CC)CC)\c1ccccc1

InChI:

InChI=1/C19H24N2O2/c1-3-21(4-2)13-12-20-19(15-8-6-5-7-9-15)17-11-10-16(22)14-18(17)23/h5-11,14,22-23H,3-4,12-13H2,1-2H3/p+1/b20-19-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.4464 kcal/mol

Physical Properties
Molecular Weight: 313.421 g/mol	logS: -3.35648	SlogP: 1.8599	Reactive groups: 0

Topological Properties
Globularity: 0.130535	Sterimol/B1: 2.41938	Sterimol/B2: 5.43561	Sterimol/B3: 6.21429
Sterimol/B4: 6.69926	Sterimol/L: 14.8213

Surface and Volume Properties
Accessible surface: 602.763	Positive charged surface: 415.139	Negative charged surface: 187.625	Volume: 333
Hydrophobic surface: 452.238	Hydrophilic surface: 150.525

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs02865256
PUBCHEM-ZINC02047081