MMsINC Database Search


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MMsINC code: MMs01730549

Type: Tautomer
Formula: C₁₈H₂₃N₅

SMILES:

n1ccccc1N1CCN(\N=C\c2ccc(N(C)C)cc2)CC1

InChI:

InChI=1/C18H23N5/c1-21(2)17-8-6-16(7-9-17)15-20-23-13-11-22(12-14-23)18-5-3-4-10-19-18/h3-10,15H,11-14H2,1-2H3/b20-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=157.139 kcal/mol

Physical Properties
Molecular Weight: 309.417 g/mol	logS: -2.10975	SlogP: 2.3037	Reactive groups: 0

Topological Properties
Globularity: 0.0402628	Sterimol/B1: 2.96131	Sterimol/B2: 3.05498	Sterimol/B3: 4.52182
Sterimol/B4: 5.24927	Sterimol/L: 19.2137

Surface and Volume Properties
Accessible surface: 606.94	Positive charged surface: 477.59	Negative charged surface: 129.35	Volume: 320.5
Hydrophobic surface: 563.609	Hydrophilic surface: 43.331

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

MMs01730548
IBS-ZINC00135660