MMsINC Database Search


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

MMsINC code: MMs02913303

Type: Neutral
Formula: C₁₆H₂₅N₃O₂

SMILES:

O=[N+]([O-])c1ccc(cc1)CN1CCN(CC1)C(CC)CC

InChI:

InChI=1/C16H25N3O2/c1-3-15(4-2)18-11-9-17(10-12-18)13-14-5-7-16(8-6-14)19(20)21/h5-8,15H,3-4,9-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.3038 kcal/mol

Physical Properties
Molecular Weight: 291.395 g/mol	logS: -3.15125	SlogP: 3.1674	Reactive groups: 0

Topological Properties
Globularity: 0.153252	Sterimol/B1: 2.43629	Sterimol/B2: 3.84789	Sterimol/B3: 4.68317
Sterimol/B4: 5.8689	Sterimol/L: 15.2084

Surface and Volume Properties
Accessible surface: 549.833	Positive charged surface: 357.074	Negative charged surface: 192.759	Volume: 298
Hydrophobic surface: 415.773	Hydrophilic surface: 134.06

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

MMs02913304
PUBCHEM-ZINC02735213