MMsINC Database Search


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MMsINC code: MMs03348710

Type: Neutral
Formula: C₁₇H₂₃N₆O+

SMILES:

OCC[N+](CCn1c2ncnc(Nc3ccccc3)c2nc1)(C)C

InChI:

InChI=1/C17H23N6O/c1-23(2,10-11-24)9-8-22-13-20-15-16(18-12-19-17(15)22)21-14-6-4-3-5-7-14/h3-7,12-13,24H,8-11H2,1-2H3,(H,18,19,21)/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.392 kcal/mol

Physical Properties
Molecular Weight: 327.412 g/mol	logS: -2.8625	SlogP: 1.905	Reactive groups: 0

Topological Properties
Globularity: 0.042387	Sterimol/B1: 2.49154	Sterimol/B2: 3.54058	Sterimol/B3: 4.18869
Sterimol/B4: 5.42417	Sterimol/L: 18.5638

Surface and Volume Properties
Accessible surface: 592.676	Positive charged surface: 472.02	Negative charged surface: 120.656	Volume: 320.625
Hydrophobic surface: 422.41	Hydrophilic surface: 170.266

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: no related molecules available.