MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03884917

Type: Ionized
Formula: C₂₂H₂₄N₅+

SMILES:

[NH+](CCNc1ncnc2n(cc(c12)-c1ccccc1)-c1ccccc1)(C)C

InChI:

InChI=1/C22H23N5/c1-26(2)14-13-23-21-20-19(17-9-5-3-6-10-17)15-27(22(20)25-16-24-21)18-11-7-4-8-12-18/h3-12,15-16H,13-14H2,1-2H3,(H,23,24,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.6727 kcal/mol

Physical Properties
Molecular Weight: 358.469 g/mol	logS: -5.94017	SlogP: 2.6439	Reactive groups: 0

Topological Properties
Globularity: 0.0385828	Sterimol/B1: 2.67122	Sterimol/B2: 4.32067	Sterimol/B3: 5.2836
Sterimol/B4: 7.24322	Sterimol/L: 18.6648

Surface and Volume Properties
Accessible surface: 660.713	Positive charged surface: 468.774	Negative charged surface: 187.547	Volume: 370
Hydrophobic surface: 538.636	Hydrophilic surface: 122.077

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

search links for this molecule:

Parent related molecule:

MMs03884916
PUBCHEM-ZINC06871435