MMsINC Database Search


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MMsINC code: MMs01701544

Type: Neutral
Formula: C₁₉H₂₃N₆+

SMILES:

[NH+](Cc1ccccc1)(CC=1N=C(NC(N=1)=N)Nc1ccccc1C)C

InChI:

InChI=1/C19H22N6/c1-14-8-6-7-11-16(14)21-19-23-17(22-18(20)24-19)13-25(2)12-15-9-4-3-5-10-15/h3-11H,12-13H2,1-2H3,(H3,20,21,22,23,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.2491 kcal/mol

Physical Properties
Molecular Weight: 335.435 g/mol	logS: -4.59978	SlogP: 1.68069	Reactive groups: 0

Topological Properties
Globularity: 0.0429019	Sterimol/B1: 3.04346	Sterimol/B2: 3.90358	Sterimol/B3: 5.9333
Sterimol/B4: 6.01018	Sterimol/L: 17.9895

Surface and Volume Properties
Accessible surface: 627.284	Positive charged surface: 409.542	Negative charged surface: 217.741	Volume: 345
Hydrophobic surface: 471.01	Hydrophilic surface: 156.274

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs01701545
ENAMINE-ZINC06831944