MMsINC Database Search


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

MMsINC code: MMs01548109

Type: Neutral
Formula: C₁₈H₂₂N₂O₃

SMILES:

O(C(=O)c1n(ccc1)C)CC(=O)Nc1ccc(cc1)CCCC

InChI:

InChI=1/C18H22N2O3/c1-3-4-6-14-8-10-15(11-9-14)19-17(21)13-23-18(22)16-7-5-12-20(16)2/h5,7-12H,3-4,6,13H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.4681 kcal/mol

Physical Properties
Molecular Weight: 314.385 g/mol	logS: -4.27277	SlogP: 3.52237	Reactive groups: 0

Topological Properties
Globularity: 0.0239917	Sterimol/B1: 2.36275	Sterimol/B2: 3.70788	Sterimol/B3: 4.53246
Sterimol/B4: 5.23257	Sterimol/L: 21.1301

Surface and Volume Properties
Accessible surface: 615.455	Positive charged surface: 415.257	Negative charged surface: 200.198	Volume: 316.875
Hydrophobic surface: 489.609	Hydrophilic surface: 125.846

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

Ions/Tautomers related molecules: no related molecules available.