MMsINC Database Search


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

MMsINC code: MMs02439068

Type: Neutral
Formula: C₁₅H₂₅N₃O₂

SMILES:

O=[N+]([O-])c1cc(C)c(cc1NCCCN(CC)CC)C

InChI:

InChI=1/C15H25N3O2/c1-5-17(6-2)9-7-8-16-14-10-12(3)13(4)11-15(14)18(19)20/h10-11,16H,5-9H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9147 kcal/mol

Physical Properties
Molecular Weight: 279.384 g/mol	logS: -3.67349	SlogP: 3.35544	Reactive groups: 0

Topological Properties
Globularity: 0.051995	Sterimol/B1: 2.57931	Sterimol/B2: 3.88904	Sterimol/B3: 4.76772
Sterimol/B4: 6.05861	Sterimol/L: 16.2504

Surface and Volume Properties
Accessible surface: 569.612	Positive charged surface: 370.546	Negative charged surface: 199.065	Volume: 292
Hydrophobic surface: 439.956	Hydrophilic surface: 129.656

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

MMs02439069
NCID-ZINC05085806