MMsINC Database Search


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MMsINC code: MMs01015730

Type: Tautomer
Formula: C₁₇H₁₉N₃

SMILES:

n1c2c(n(CC)c1NCc1ccccc1C)cccc2

InChI:

InChI=1/C17H19N3/c1-3-20-16-11-7-6-10-15(16)19-17(20)18-12-14-9-5-4-8-13(14)2/h4-11H,3,12H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.7004 kcal/mol

Physical Properties
Molecular Weight: 265.36 g/mol	logS: -4.66582	SlogP: 4.50952	Reactive groups: 0

Topological Properties
Globularity: 0.10277	Sterimol/B1: 2.48677	Sterimol/B2: 3.9586	Sterimol/B3: 4.18303
Sterimol/B4: 7.49244	Sterimol/L: 15.856

Surface and Volume Properties
Accessible surface: 525.685	Positive charged surface: 325.316	Negative charged surface: 200.368	Volume: 279
Hydrophobic surface: 464.569	Hydrophilic surface: 61.116

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs01015729
CHEMDIV-ZINC06752533