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MMsINC code: MMs03501495

Type: Ionized
Formula: C₁₉H₂₅N₂O₂+

SMILES:

O(CC)c1cc2c(cc1OCC)CC[NH2+]C2c1ncccc1C

InChI:

InChI=1/C19H24N2O2/c1-4-22-16-11-14-8-10-21-19(15(14)12-17(16)23-5-2)18-13(3)7-6-9-20-18/h6-7,9,11-12,19,21H,4-5,8,10H2,1-3H3/p+1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9773 kcal/mol

Physical Properties
Molecular Weight: 313.421 g/mol	logS: -2.86319	SlogP: 2.49179	Reactive groups: 0

Topological Properties
Globularity: 0.129908	Sterimol/B1: 4.31183	Sterimol/B2: 4.33381	Sterimol/B3: 5.60752
Sterimol/B4: 7.16414	Sterimol/L: 14.8062

Surface and Volume Properties
Accessible surface: 597.784	Positive charged surface: 462.801	Negative charged surface: 134.983	Volume: 327.625
Hydrophobic surface: 508.646	Hydrophilic surface: 89.138

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs03501494
PUBCHEM-ZINC06026596