MMsINC Database Search


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MMsINC code: MMs00256673

Type: Neutral
Formula: C₁₅H₂₃N₄+

SMILES:

[NH+](CCCNc1ncnc2c1cccc2)(CC)CC

InChI:

InChI=1/C15H22N4/c1-3-19(4-2)11-7-10-16-15-13-8-5-6-9-14(13)17-12-18-15/h5-6,8-9,12H,3-4,7,10-11H2,1-2H3,(H,16,17,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.4669 kcal/mol

Physical Properties
Molecular Weight: 259.377 g/mol	logS: -2.97183	SlogP: 1.3565	Reactive groups: 0

Topological Properties
Globularity: 0.0675607	Sterimol/B1: 2.49225	Sterimol/B2: 2.52836	Sterimol/B3: 4.91548
Sterimol/B4: 7.07623	Sterimol/L: 15.7385

Surface and Volume Properties
Accessible surface: 543.76	Positive charged surface: 403.878	Negative charged surface: 135.267	Volume: 283.875
Hydrophobic surface: 405.259	Hydrophilic surface: 138.501

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules

MMs00256674
ASINEX-ZINC01771417