MMsINC Database Search


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MMsINC code: MMs02402956

Type: Neutral
Formula: C₁₉H₁₉N₃

SMILES:

n1c2c(ccc1CC(=N)c1ccc(N(C)C)cc1)cccc2

InChI:

InChI=1/C19H19N3/c1-22(2)17-11-8-14(9-12-17)18(20)13-16-10-7-15-5-3-4-6-19(15)21-16/h3-12,20H,13H2,1-2H3/b20-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.101 kcal/mol

Physical Properties
Molecular Weight: 289.382 g/mol	logS: -4.38879	SlogP: 3.91134	Reactive groups: 1

Topological Properties
Globularity: 0.0277306	Sterimol/B1: 2.048	Sterimol/B2: 3.13374	Sterimol/B3: 3.97427
Sterimol/B4: 5.27632	Sterimol/L: 18.2744

Surface and Volume Properties
Accessible surface: 558.576	Positive charged surface: 366.248	Negative charged surface: 186.384	Volume: 302
Hydrophobic surface: 515.798	Hydrophilic surface: 42.778

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:

Ions/Tautomers related molecules

MMs02402957
NCID-ZINC04772089