MMsINC Database Search


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MMsINC code: MMs00573940

Type: Tautomer
Formula: C₁₉H₁₉N₃

SMILES:

n1c2c(CN(CC2)Cc2ccccc2)c(N)c2c1cccc2

InChI:

InChI=1/C19H19N3/c20-19-15-8-4-5-9-17(15)21-18-10-11-22(13-16(18)19)12-14-6-2-1-3-7-14/h1-9H,10-13H2,(H2,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.349 kcal/mol

Physical Properties
Molecular Weight: 289.382 g/mol	logS: -3.67044	SlogP: 3.90807	Reactive groups: 0

Topological Properties
Globularity: 0.0610523	Sterimol/B1: 3.30643	Sterimol/B2: 3.7725	Sterimol/B3: 4.36013
Sterimol/B4: 5.12136	Sterimol/L: 16.664

Surface and Volume Properties
Accessible surface: 532.308	Positive charged surface: 337.863	Negative charged surface: 189.544	Volume: 293.125
Hydrophobic surface: 463.137	Hydrophilic surface: 69.171

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00573939
CHEMBLOCK-ZINC04722756