MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02697210

Type: Neutral
Formula: C₁₅H₂₁N₃

SMILES:

n1c2c(n(CCC)c1NC1CCCC1)cccc2

InChI:

InChI=1/C15H21N3/c1-2-11-18-14-10-6-5-9-13(14)17-15(18)16-12-7-3-4-8-12/h5-6,9-10,12H,2-4,7-8,11H2,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.3179 kcal/mol

Physical Properties
Molecular Weight: 243.354 g/mol	logS: -3.58169	SlogP: 4.0672	Reactive groups: 0

Topological Properties
Globularity: 0.0809171	Sterimol/B1: 2.1126	Sterimol/B2: 3.33182	Sterimol/B3: 3.49858
Sterimol/B4: 9.39034	Sterimol/L: 13.8005

Surface and Volume Properties
Accessible surface: 504.043	Positive charged surface: 355.749	Negative charged surface: 148.294	Volume: 261.5
Hydrophobic surface: 456.165	Hydrophilic surface: 47.878

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:

Ions/Tautomers related molecules: no related molecules available.