MMsINC Database Search


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

MMsINC code: MMs00734060

Type: Neutral
Formula: C₁₅H₂₁NO₂

SMILES:

O(CCCC)c1ccc(cc1)C(=O)N1CCCC1

InChI:

InChI=1/C15H21NO2/c1-2-3-12-18-14-8-6-13(7-9-14)15(17)16-10-4-5-11-16/h6-9H,2-5,10-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.7926 kcal/mol

Physical Properties
Molecular Weight: 247.338 g/mol	logS: -3.07198	SlogP: 3.1015	Reactive groups: 0

Topological Properties
Globularity: 0.0238912	Sterimol/B1: 2.99424	Sterimol/B2: 3.20603	Sterimol/B3: 3.39864
Sterimol/B4: 4.69511	Sterimol/L: 18.0236

Surface and Volume Properties
Accessible surface: 520.25	Positive charged surface: 374.77	Negative charged surface: 145.48	Volume: 261.875
Hydrophobic surface: 454.116	Hydrophilic surface: 66.134

Pharmacophoric Properties
Hydrogen bond donors: 0	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.