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MMsINC code: MMs02491371

Type: Tautomer
Formula: C₁₆H₁₉N₃

SMILES:

N1C2C(N=C1C1=Nc3c(CC1)cccc3)CCCC2

InChI:

InChI=1/C16H19N3/c1-2-6-12-11(5-1)9-10-15(17-12)16-18-13-7-3-4-8-14(13)19-16/h1-2,5-6,13-14H,3-4,7-10H2,(H,18,19)/t13-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5011 kcal/mol

Physical Properties
Molecular Weight: 253.349 g/mol	logS: -3.27841	SlogP: 3.01817	Reactive groups: 0

Topological Properties
Globularity: 0.0316665	Sterimol/B1: 2.91776	Sterimol/B2: 3.20553	Sterimol/B3: 3.77288
Sterimol/B4: 4.65347	Sterimol/L: 15.7638

Surface and Volume Properties
Accessible surface: 499.41	Positive charged surface: 358.648	Negative charged surface: 140.763	Volume: 258.75
Hydrophobic surface: 443.971	Hydrophilic surface: 55.439

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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:

MMs02491370
NCID-ZINC05732137