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MMsINC code: MMs03192855

Type: Ionized
Formula: C₁₇H₂₆N₃O₂+

SMILES:

O1CCCC1CNC(=O)C1CC[NH+](CC1)Cc1ncccc1

InChI:

InChI=1/C17H25N3O2/c21-17(19-12-16-5-3-11-22-16)14-6-9-20(10-7-14)13-15-4-1-2-8-18-15/h1-2,4,8,14,16H,3,5-7,9-13H2,(H,19,21)/p+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.0007 kcal/mol

Physical Properties
Molecular Weight: 304.414 g/mol	logS: -1.30317	SlogP: 0.4381	Reactive groups: 0

Topological Properties
Globularity: 0.048863	Sterimol/B1: 2.29954	Sterimol/B2: 3.88506	Sterimol/B3: 4.6699
Sterimol/B4: 5.91108	Sterimol/L: 17.6522

Surface and Volume Properties
Accessible surface: 594.894	Positive charged surface: 472.784	Negative charged surface: 122.11	Volume: 314.25
Hydrophobic surface: 514.091	Hydrophilic surface: 80.803

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:

MMs03192854
PUBCHEM-ZINC05045726