MMsINC Database Search


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MMsINC code: MMs02255235

Type: Ionized
Formula: C₁₄H₂₄N₃+

SMILES:

[NH+]1(CCCCC1)CCN(CC)c1ncccc1

InChI:

InChI=1/C14H23N3/c1-2-17(14-8-4-5-9-15-14)13-12-16-10-6-3-7-11-16/h4-5,8-9H,2-3,6-7,10-13H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.3938 kcal/mol

Physical Properties
Molecular Weight: 234.367 g/mol	logS: -1.32027	SlogP: 0.9767	Reactive groups: 0

Topological Properties
Globularity: 0.150737	Sterimol/B1: 3.16957	Sterimol/B2: 3.2808	Sterimol/B3: 4.02734
Sterimol/B4: 7.08689	Sterimol/L: 12.7027

Surface and Volume Properties
Accessible surface: 470.156	Positive charged surface: 376.196	Negative charged surface: 93.9604	Volume: 263.375
Hydrophobic surface: 416.247	Hydrophilic surface: 53.909

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs02255233
NCID-ZINC01602368