MMsINC Database Search


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

MMsINC code: MMs00416337

Type: Tautomer
Formula: C₁₆H₂₁N₅

SMILES:

n1c(cc(nc1N)N1CCN(CC1)Cc1ccccc1)C

InChI:

InChI=1/C16H21N5/c1-13-11-15(19-16(17)18-13)21-9-7-20(8-10-21)12-14-5-3-2-4-6-14/h2-6,11H,7-10,12H2,1H3,(H2,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.6294 kcal/mol

Physical Properties
Molecular Weight: 283.379 g/mol	logS: -2.97705	SlogP: 1.95582	Reactive groups: 0

Topological Properties
Globularity: 0.082911	Sterimol/B1: 2.07076	Sterimol/B2: 3.73505	Sterimol/B3: 4.00573
Sterimol/B4: 6.87401	Sterimol/L: 15.5102

Surface and Volume Properties
Accessible surface: 546.911	Positive charged surface: 404.764	Negative charged surface: 142.147	Volume: 288.5
Hydrophobic surface: 426.356	Hydrophilic surface: 120.555

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs00416336
ASINEX-ZINC04967514