MMsINC Database Search


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

MMsINC code: MMs02696847

Type: Neutral
Formula: C₁₇H₂₀N₄

SMILES:

n1ccccc1Nc1nc2c(n1C(CCC)C)cccc2

InChI:

InChI=1/C17H20N4/c1-3-8-13(2)21-15-10-5-4-9-14(15)19-17(21)20-16-11-6-7-12-18-16/h4-7,9-13H,3,8H2,1-2H3,(H,18,19,20)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.8398 kcal/mol

Physical Properties
Molecular Weight: 280.375 g/mol	logS: -4.34518	SlogP: 4.6315	Reactive groups: 0

Topological Properties
Globularity: 0.109709	Sterimol/B1: 2.29137	Sterimol/B2: 2.4451	Sterimol/B3: 5.5198
Sterimol/B4: 10.9646	Sterimol/L: 13.0188

Surface and Volume Properties
Accessible surface: 544.202	Positive charged surface: 355.476	Negative charged surface: 188.726	Volume: 290.375
Hydrophobic surface: 468.187	Hydrophilic surface: 76.015

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

Ions/Tautomers related molecules: no related molecules available.