MMsINC Database Search


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

MMsINC code: MMs00115339

Type: Neutral
Formula: C₁₇H₂₈NO₂+

SMILES:

O(CC(O)C[N+](C(C)C)(C)C)c1ccccc1CC=C

InChI:

InChI=1/C17H28NO2/c1-6-9-15-10-7-8-11-17(15)20-13-16(19)12-18(4,5)14(2)3/h6-8,10-11,14,16,19H,1,9,12-13H2,2-5H3/q+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.937 kcal/mol

Physical Properties
Molecular Weight: 278.416 g/mol	logS: -2.81281	SlogP: 2.63957	Reactive groups: 0

Topological Properties
Globularity: 0.0666048	Sterimol/B1: 2.27594	Sterimol/B2: 4.17032	Sterimol/B3: 4.90757
Sterimol/B4: 6.3123	Sterimol/L: 15.6588

Surface and Volume Properties
Accessible surface: 556.002	Positive charged surface: 394.84	Negative charged surface: 161.162	Volume: 306.375
Hydrophobic surface: 416.7	Hydrophilic surface: 139.302

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

Ions/Tautomers related molecules: no related molecules available.