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MMsINC code: MMs03128348

Type: Ionized
Formula: C₁₉H₂₉N₂O₃+

SMILES:

O(Cc1ccccc1)CC(O)C[NH+](Cc1n(ccc1)C)CCOC

InChI:

InChI=1/C19H28N2O3/c1-20-10-6-9-18(20)13-21(11-12-23-2)14-19(22)16-24-15-17-7-4-3-5-8-17/h3-10,19,22H,11-16H2,1-2H3/p+1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.4267 kcal/mol

Physical Properties
Molecular Weight: 333.452 g/mol	logS: -1.57273	SlogP: 1.5261	Reactive groups: 0

Topological Properties
Globularity: 0.0879624	Sterimol/B1: 2.80293	Sterimol/B2: 3.39468	Sterimol/B3: 4.50028
Sterimol/B4: 8.48752	Sterimol/L: 17.2008

Surface and Volume Properties
Accessible surface: 652.476	Positive charged surface: 489.881	Negative charged surface: 162.596	Volume: 354
Hydrophobic surface: 574.467	Hydrophilic surface: 78.009

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs03128347
PUBCHEM-ZINC04527075