MMsINC Database Search


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MMsINC code: MMs02383843

Type: Neutral
Formula: C₁₃H₂₄N₃+

SMILES:

[NH+](CCCNc1ccc(N)cc1)(CC)CC

InChI:

InChI=1/C13H23N3/c1-3-16(4-2)11-5-10-15-13-8-6-12(14)7-9-13/h6-9,15H,3-5,10-11,14H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.7925 kcal/mol

Physical Properties
Molecular Weight: 222.356 g/mol	logS: -1.63191	SlogP: 0.9955	Reactive groups: 0

Topological Properties
Globularity: 0.0497101	Sterimol/B1: 1.99035	Sterimol/B2: 2.50756	Sterimol/B3: 4.98906
Sterimol/B4: 4.99314	Sterimol/L: 16.886

Surface and Volume Properties
Accessible surface: 515.785	Positive charged surface: 391.111	Negative charged surface: 124.674	Volume: 255.5
Hydrophobic surface: 368.949	Hydrophilic surface: 146.836

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

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Ions/Tautomers related molecules

MMs02383844
NCID-ZINC04353505