MMsINC Database Search


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

MMsINC code: MMs00257151

Type: Neutral
Formula: C₁₈H₂₁NO₂

SMILES:

O(CCCC(=O)Nc1ccc(cc1)CC)c1ccccc1

InChI:

InChI=1/C18H21NO2/c1-2-15-10-12-16(13-11-15)19-18(20)9-6-14-21-17-7-4-3-5-8-17/h3-5,7-8,10-13H,2,6,9,14H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8274 kcal/mol

Physical Properties
Molecular Weight: 283.371 g/mol	logS: -4.50452	SlogP: 4.04667	Reactive groups: 0

Topological Properties
Globularity: 0.0152684	Sterimol/B1: 2.30627	Sterimol/B2: 3.51112	Sterimol/B3: 3.65556
Sterimol/B4: 4.53573	Sterimol/L: 20.8954

Surface and Volume Properties
Accessible surface: 588.87	Positive charged surface: 382.211	Negative charged surface: 206.659	Volume: 297
Hydrophobic surface: 517.534	Hydrophilic surface: 71.336

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.