MMsINC Database Search


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MMsINC code: MMs01015748

Type: Tautomer
Formula: C₁₈H₁₉N₃

SMILES:

n1c2c(n(CC=C)c1NCc1ccccc1C)cccc2

InChI:

InChI=1/C18H19N3/c1-3-12-21-17-11-7-6-10-16(17)20-18(21)19-13-15-9-5-4-8-14(15)2/h3-11H,1,12-13H2,2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.7795 kcal/mol

Physical Properties
Molecular Weight: 277.371 g/mol	logS: -4.83484	SlogP: 4.67562	Reactive groups: 0

Topological Properties
Globularity: 0.110259	Sterimol/B1: 2.15341	Sterimol/B2: 3.75062	Sterimol/B3: 5.98347
Sterimol/B4: 7.08609	Sterimol/L: 15.7721

Surface and Volume Properties
Accessible surface: 547.921	Positive charged surface: 320.789	Negative charged surface: 227.132	Volume: 295.375
Hydrophobic surface: 458.711	Hydrophilic surface: 89.21

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:

MMs01015747
CHEMDIV-ZINC06752544