MMsINC Database Search


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MMsINC code: MMs00106661

Type: Ionized
Formula: C₁₇H₂₂N₃+

SMILES:

[NH+]1(CCN(CC1)Cc1ncccc1)Cc1ccccc1

InChI:

InChI=1/C17H21N3/c1-2-6-16(7-3-1)14-19-10-12-20(13-11-19)15-17-8-4-5-9-18-17/h1-9H,10-15H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1901 kcal/mol

Physical Properties
Molecular Weight: 268.384 g/mol	logS: -1.94135	SlogP: 1.5151	Reactive groups: 0

Topological Properties
Globularity: 0.0948146	Sterimol/B1: 2.53575	Sterimol/B2: 3.21275	Sterimol/B3: 4.18339
Sterimol/B4: 6.54467	Sterimol/L: 15.5862

Surface and Volume Properties
Accessible surface: 542.09	Positive charged surface: 399.592	Negative charged surface: 142.498	Volume: 291.25
Hydrophobic surface: 504.413	Hydrophilic surface: 37.677

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00106659
ASINEX-ZINC00278698