MMsINC Database Search


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

MMsINC code: MMs01292428

Type: Ionized
Formula: C₁₅H₂₅N₂O+

SMILES:

O=C(N(CCC[NH+](C)C)CCC)c1ccccc1

InChI:

InChI=1/C15H24N2O/c1-4-11-17(13-8-12-16(2)3)15(18)14-9-6-5-7-10-14/h5-7,9-10H,4,8,11-13H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.1929 kcal/mol

Physical Properties
Molecular Weight: 249.378 g/mol	logS: -2.02927	SlogP: 1.0734	Reactive groups: 0

Topological Properties
Globularity: 0.09879	Sterimol/B1: 2.3195	Sterimol/B2: 2.88916	Sterimol/B3: 4.19112
Sterimol/B4: 7.99347	Sterimol/L: 15.2407

Surface and Volume Properties
Accessible surface: 540.694	Positive charged surface: 416.058	Negative charged surface: 124.637	Volume: 282.75
Hydrophobic surface: 430.243	Hydrophilic surface: 110.451

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

MMs01292427
ENAMINE-ZINC03165501