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MMsINC code: MMs00879903

Type: Ionized
Formula: C₁₇H₂₆N₃+

SMILES:

[NH+]1(CCN(CC1)Cc1ncccc1)CC1CCC=CC1

InChI:

InChI=1/C17H25N3/c1-2-6-16(7-3-1)14-19-10-12-20(13-11-19)15-17-8-4-5-9-18-17/h1-2,4-5,8-9,16H,3,6-7,10-15H2/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.3798 kcal/mol

Physical Properties
Molecular Weight: 272.416 g/mol	logS: -1.1835	SlogP: 1.4048	Reactive groups: 0

Topological Properties
Globularity: 0.0679461	Sterimol/B1: 2.37036	Sterimol/B2: 3.83423	Sterimol/B3: 3.8687
Sterimol/B4: 4.9211	Sterimol/L: 17.5712

Surface and Volume Properties
Accessible surface: 553.44	Positive charged surface: 443.455	Negative charged surface: 109.986	Volume: 300.625
Hydrophobic surface: 486.469	Hydrophilic surface: 66.971

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs00879901
CHEMDIV-ZINC02477910