MMsINC Database Search


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

MMsINC code: MMs03380770

Type: Ionized
Formula: C₁₈H₂₈NO₂+

SMILES:

O(C(=O)CC)C1(CC[NH+](CC1)CC(C)C)c1ccccc1

InChI:

InChI=1/C18H27NO2/c1-4-17(20)21-18(16-8-6-5-7-9-16)10-12-19(13-11-18)14-15(2)3/h5-9,15H,4,10-14H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.5544 kcal/mol

Physical Properties
Molecular Weight: 290.427 g/mol	logS: -3.13237	SlogP: 2.4813	Reactive groups: 1

Topological Properties
Globularity: 0.123184	Sterimol/B1: 2.44599	Sterimol/B2: 2.79304	Sterimol/B3: 4.58877
Sterimol/B4: 8.9289	Sterimol/L: 15.123

Surface and Volume Properties
Accessible surface: 566.52	Positive charged surface: 410.71	Negative charged surface: 155.809	Volume: 320.25
Hydrophobic surface: 475.764	Hydrophilic surface: 90.756

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:

MMs03380769
PUBCHEM-ZINC05768241