MMsINC Database Search


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

MMsINC code: MMs03378886

Type: Ionized
Formula: C₁₆H₂₅N₂O₂+

SMILES:

O(Cc1cc(ccc1C)C)C(=O)NCC[NH+]1CCCC1

InChI:

InChI=1/C16H24N2O2/c1-13-5-6-14(2)15(11-13)12-20-16(19)17-7-10-18-8-3-4-9-18/h5-6,11H,3-4,7-10,12H2,1-2H3,(H,17,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.2645 kcal/mol

Physical Properties
Molecular Weight: 277.388 g/mol	logS: -2.98155	SlogP: 1.47474	Reactive groups: 0

Topological Properties
Globularity: 0.0418954	Sterimol/B1: 2.14675	Sterimol/B2: 3.47017	Sterimol/B3: 3.5506
Sterimol/B4: 7.47986	Sterimol/L: 17.4221

Surface and Volume Properties
Accessible surface: 571.297	Positive charged surface: 429.586	Negative charged surface: 141.712	Volume: 295.625
Hydrophobic surface: 485.99	Hydrophilic surface: 85.307

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs03378885
PUBCHEM-ZINC05765307