MMsINC Database Search


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

MMsINC code: MMs02548224

Type: Neutral
Formula: C₁₄H₂₀N₂O₂

SMILES:

O(Cc1ccccc1)C(=O)N1CC(CCC1)CN

InChI:

InChI=1/C14H20N2O2/c15-9-13-7-4-8-16(10-13)14(17)18-11-12-5-2-1-3-6-12/h1-3,5-6,13H,4,7-11,15H2/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.8379 kcal/mol

Physical Properties
Molecular Weight: 248.326 g/mol	logS: -1.82191	SlogP: 2.2603	Reactive groups: 0

Topological Properties
Globularity: 0.0715361	Sterimol/B1: 3.54682	Sterimol/B2: 3.57875	Sterimol/B3: 4.02068
Sterimol/B4: 4.51179	Sterimol/L: 15.6571

Surface and Volume Properties
Accessible surface: 509.889	Positive charged surface: 366.958	Negative charged surface: 142.931	Volume: 255.75
Hydrophobic surface: 410.729	Hydrophilic surface: 99.16

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

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

MMs02548225
OAKWOOD-ZINC04240474