MMsINC Database Search


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MMsINC code: MMs00416336

Type: Neutral
Formula: C₁₆H₂₂N₅+

SMILES:

[NH+]1(CCN(CC1)c1nc(nc(c1)C)N)Cc1ccccc1

InChI:

InChI=1/C16H21N5/c1-13-11-15(19-16(17)18-13)21-9-7-20(8-10-21)12-14-5-3-2-4-6-14/h2-6,11H,7-10,12H2,1H3,(H2,17,18,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.0559 kcal/mol

Physical Properties
Molecular Weight: 284.387 g/mol	logS: -2.95266	SlogP: 0.53872	Reactive groups: 0

Topological Properties
Globularity: 0.0604711	Sterimol/B1: 2.20699	Sterimol/B2: 3.42132	Sterimol/B3: 3.89799
Sterimol/B4: 6.89118	Sterimol/L: 16.3507

Surface and Volume Properties
Accessible surface: 557.539	Positive charged surface: 417.371	Negative charged surface: 140.168	Volume: 296.875
Hydrophobic surface: 419.914	Hydrophilic surface: 137.625

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

MMs00416337
ASINEX-ZINC04967514