MMsINC Database Search


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MMsINC code: MMs03244232

Type: Neutral
Formula: C₂₅H₂₆N₅+

SMILES:

[n+]1(C)c(c(n(C)c1N=Nc1ccc(N(C)C)cc1)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C25H26N5/c1-28(2)22-17-15-21(16-18-22)26-27-25-29(3)23(19-11-7-5-8-12-19)24(30(25)4)20-13-9-6-10-14-20/h5-18H,1-4H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.388 kcal/mol

Physical Properties
Molecular Weight: 396.518 g/mol	logS: -6.96504	SlogP: 6.3834	Reactive groups: 0

Topological Properties
Globularity: 0.0210812	Sterimol/B1: 2.92224	Sterimol/B2: 2.95222	Sterimol/B3: 3.35421
Sterimol/B4: 8.85898	Sterimol/L: 19.1492

Surface and Volume Properties
Accessible surface: 696.06	Positive charged surface: 495.577	Negative charged surface: 200.483	Volume: 408.375
Hydrophobic surface: 641.457	Hydrophilic surface: 54.603

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

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

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Ions/Tautomers related molecules: no related molecules available.