MMsINC Database Search


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MMsINC code: MMs00289180

Type: Tautomer
Formula: C₁₄H₁₉N₃

SMILES:

n1c2c(n(c1)CN1CC(CCC1)C)cccc2

InChI:

InChI=1/C14H19N3/c1-12-5-4-8-16(9-12)11-17-10-15-13-6-2-3-7-14(13)17/h2-3,6-7,10,12H,4-5,8-9,11H2,1H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.1961 kcal/mol

Physical Properties
Molecular Weight: 229.327 g/mol	logS: -2.2579	SlogP: 2.9921	Reactive groups: 0

Topological Properties
Globularity: 0.0868614	Sterimol/B1: 3.23771	Sterimol/B2: 3.4813	Sterimol/B3: 4.32462
Sterimol/B4: 4.6238	Sterimol/L: 13.7512

Surface and Volume Properties
Accessible surface: 457.503	Positive charged surface: 333.428	Negative charged surface: 124.075	Volume: 241.25
Hydrophobic surface: 400.47	Hydrophilic surface: 57.033

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

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:

MMs00289179
ASINEX-ZINC03623175