MMsINC Database Search


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

MMsINC code: MMs02864731

Type: Ionized
Formula: C₁₅H₂₅N₂O+

SMILES:

O=C(C(CC[NH+](C)C)c1ncccc1)C(C)(C)C

InChI:

InChI=1/C15H24N2O/c1-15(2,3)14(18)12(9-11-17(4)5)13-8-6-7-10-16-13/h6-8,10,12H,9,11H2,1-5H3/p+1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.0313 kcal/mol

Physical Properties
Molecular Weight: 249.378 g/mol	logS: -1.20854	SlogP: 1.315	Reactive groups: 0

Topological Properties
Globularity: 0.186946	Sterimol/B1: 2.20177	Sterimol/B2: 2.36837	Sterimol/B3: 5.10981
Sterimol/B4: 8.38228	Sterimol/L: 12.7793

Surface and Volume Properties
Accessible surface: 508.643	Positive charged surface: 399.095	Negative charged surface: 109.548	Volume: 281.375
Hydrophobic surface: 390.629	Hydrophilic surface: 118.014

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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:

Parent related molecule:

MMs02864730
PUBCHEM-ZINC02045651