MMsINC Database Search


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MMsINC code: MMs03256258

Type: Ionized
Formula: C₂₀H₂₅N₄+

SMILES:

[NH+](CCNc1cc(nc2c1cccc2)-c1ccncc1)(CC)CC

InChI:

InChI=1/C20H24N4/c1-3-24(4-2)14-13-22-20-15-19(16-9-11-21-12-10-16)23-18-8-6-5-7-17(18)20/h5-12,15H,3-4,13-14H2,1-2H3,(H,22,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.2761 kcal/mol

Physical Properties
Molecular Weight: 321.448 g/mol	logS: -3.43484	SlogP: 2.6334	Reactive groups: 0

Topological Properties
Globularity: 0.0785426	Sterimol/B1: 2.50662	Sterimol/B2: 4.56437	Sterimol/B3: 5.49524
Sterimol/B4: 8.90867	Sterimol/L: 14.8894

Surface and Volume Properties
Accessible surface: 635.563	Positive charged surface: 447.369	Negative charged surface: 178.359	Volume: 345.75
Hydrophobic surface: 528.749	Hydrophilic surface: 106.814

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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Parent related molecule:

MMs03256257
PUBCHEM-ZINC05393270