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MMsINC code: MMs03217985

Type: Ionized
Formula: C₁₉H₂₅N₂O₂+

SMILES:

O(CC(O)C[NH2+]CC1Nc2c(CC1)cccc2)c1ccccc1

InChI:

InChI=1/C19H24N2O2/c22-17(14-23-18-7-2-1-3-8-18)13-20-12-16-11-10-15-6-4-5-9-19(15)21-16/h1-9,16-17,20-22H,10-14H2/p+1/t16-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.873 kcal/mol

Physical Properties
Molecular Weight: 313.421 g/mol	logS: -2.95171	SlogP: 1.41657	Reactive groups: 0

Topological Properties
Globularity: 0.0305213	Sterimol/B1: 3.34056	Sterimol/B2: 3.36298	Sterimol/B3: 4.58462
Sterimol/B4: 4.6915	Sterimol/L: 20.6745

Surface and Volume Properties
Accessible surface: 620.39	Positive charged surface: 429.084	Negative charged surface: 191.306	Volume: 326.25
Hydrophobic surface: 550.548	Hydrophilic surface: 69.842

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs03217984
PUBCHEM-ZINC05162503