MMsINC Database Search


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

MMsINC code: MMs00269932

Type: Neutral
Formula: C₁₅H₂₂N₄

SMILES:

n1c2c(n(CC)c1CN1CCN(CC1)C)cccc2

InChI:

InChI=1/C15H22N4/c1-3-19-14-7-5-4-6-13(14)16-15(19)12-18-10-8-17(2)9-11-18/h4-7H,3,8-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5274 kcal/mol

Physical Properties
Molecular Weight: 258.369 g/mol	logS: -1.7758	SlogP: 2.3364	Reactive groups: 0

Topological Properties
Globularity: 0.126541	Sterimol/B1: 2.41196	Sterimol/B2: 2.53854	Sterimol/B3: 5.28919
Sterimol/B4: 7.05529	Sterimol/L: 14.8039

Surface and Volume Properties
Accessible surface: 500.912	Positive charged surface: 392.554	Negative charged surface: 108.358	Volume: 272.125
Hydrophobic surface: 452.45	Hydrophilic surface: 48.462

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

Ions/Tautomers related molecules

MMs00269933
ASINEX-ZINC02352600