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MMsINC code: MMs03016047

Type: Ionized
Formula: C₁₈H₂₈N₃O₃+

SMILES:

O1C(C[NH+](CC1C)CC(=O)Nc1ccccc1N1CCOCC1)C

InChI:

InChI=1/C18H27N3O3/c1-14-11-20(12-15(2)24-14)13-18(22)19-16-5-3-4-6-17(16)21-7-9-23-10-8-21/h3-6,14-15H,7-13H2,1-2H3,(H,19,22)/p+1/t14-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.52 kcal/mol

Physical Properties
Molecular Weight: 334.44 g/mol	logS: -2.62526	SlogP: 0.1538	Reactive groups: 0

Topological Properties
Globularity: 0.0865626	Sterimol/B1: 2.55215	Sterimol/B2: 3.59623	Sterimol/B3: 5.08465
Sterimol/B4: 7.60611	Sterimol/L: 15.6105

Surface and Volume Properties
Accessible surface: 602.029	Positive charged surface: 464.412	Negative charged surface: 137.617	Volume: 339.75
Hydrophobic surface: 491.423	Hydrophilic surface: 110.606

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs03016046
PUBCHEM-ZINC03537579