MMsINC Database Search


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

MMsINC code: MMs02323074

Type: Neutral
Formula: C₁₄H₂₁NO₂

SMILES:

O(Cc1ccc(cc1C)C)C(=O)N(CC)CC

InChI:

InChI=1/C14H21NO2/c1-5-15(6-2)14(16)17-10-13-8-7-11(3)9-12(13)4/h7-9H,5-6,10H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.7864 kcal/mol

Physical Properties
Molecular Weight: 235.327 g/mol	logS: -3.1041	SlogP: 3.54824	Reactive groups: 0

Topological Properties
Globularity: 0.0533606	Sterimol/B1: 2.16336	Sterimol/B2: 3.79123	Sterimol/B3: 4.35254
Sterimol/B4: 5.70317	Sterimol/L: 15.0248

Surface and Volume Properties
Accessible surface: 497.274	Positive charged surface: 332.776	Negative charged surface: 164.498	Volume: 254.875
Hydrophobic surface: 423.325	Hydrophilic surface: 73.949

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.