MMsINC Database Search


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MMsINC code: MMs02289522

Type: Tautomer
Formula: C₁₉H₂₁N₆+

SMILES:

[NH+](CCNc1nc(nc2[nH]cnc12)-c1cc2c(cc1)cccc2)(C)C

InChI:

InChI=1/C19H20N6/c1-25(2)10-9-20-18-16-19(22-12-21-16)24-17(23-18)15-8-7-13-5-3-4-6-14(13)11-15/h3-8,11-12H,9-10H2,1-2H3,(H2,20,21,22,23,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.369 kcal/mol

Physical Properties
Molecular Weight: 333.419 g/mol	logS: -6.0167	SlogP: 1.7295	Reactive groups: 0

Topological Properties
Globularity: 0.0162122	Sterimol/B1: 2.38675	Sterimol/B2: 3.53685	Sterimol/B3: 3.88654
Sterimol/B4: 9.56441	Sterimol/L: 17.746

Surface and Volume Properties
Accessible surface: 621.844	Positive charged surface: 459.853	Negative charged surface: 145.384	Volume: 336
Hydrophobic surface: 464.872	Hydrophilic surface: 156.972

Pharmacophoric Properties
Hydrogen bond donors: 4	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

search links for this molecule:

Parent related molecule:

MMs02289521
NCID-ZINC01649544