MMsINC Database Search


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MMsINC code: MMs02346394

Type: Tautomer
Formula: C₂₁H₂₄N₂+2

SMILES:

[NH+]([NH2+]Cc1ccccc1)(Cc1ccccc1)Cc1ccccc1

InChI:

InChI=1/C21H24N2/c1-4-10-19(11-5-1)16-22-23(17-20-12-6-2-7-13-20)18-21-14-8-3-9-15-21/h1-15,23H,16-18,22H2/q+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.745 kcal/mol

Physical Properties
Molecular Weight: 304.437 g/mol	logS: -4.2037	SlogP: 2.7495	Reactive groups: 1

Topological Properties
Globularity: 0.159595	Sterimol/B1: 2.55264	Sterimol/B2: 3.56072	Sterimol/B3: 4.07349
Sterimol/B4: 9.53425	Sterimol/L: 14.469

Surface and Volume Properties
Accessible surface: 568.715	Positive charged surface: 357.12	Negative charged surface: 211.595	Volume: 336.25
Hydrophobic surface: 542.918	Hydrophilic surface: 25.797

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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:

MMs02346393
NCID-ZINC01721759