MMsINC Database Search


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MMsINC code: MMs00761874

Type: Tautomer
Formula: C₁₇H₁₉N₃

SMILES:

n1c2c(n(CC)c1Nc1ccccc1CC)cccc2

InChI:

InChI=1/C17H19N3/c1-3-13-9-5-6-10-14(13)18-17-19-15-11-7-8-12-16(15)20(17)4-2/h5-12H,3-4H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0047 kcal/mol

Physical Properties
Molecular Weight: 265.36 g/mol	logS: -4.92355	SlogP: 4.62857	Reactive groups: 0

Topological Properties
Globularity: 0.0744837	Sterimol/B1: 1.97325	Sterimol/B2: 3.74493	Sterimol/B3: 4.99556
Sterimol/B4: 6.91828	Sterimol/L: 14.1785

Surface and Volume Properties
Accessible surface: 514.083	Positive charged surface: 319.725	Negative charged surface: 194.357	Volume: 279.75
Hydrophobic surface: 452.09	Hydrophilic surface: 61.993

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:

MMs00761873
CHEMBRIDGE-ZINC04115049