MMsINC Database Search


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

MMsINC code: MMs02901982

Type: Neutral
Formula: C₁₃H₁₉NO₂

SMILES:

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

InChI:

InChI=1/C13H19NO2/c1-4-5-10-16-13(15)11-6-8-12(9-7-11)14(2)3/h6-9H,4-5,10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.0213 kcal/mol

Physical Properties
Molecular Weight: 221.3 g/mol	logS: -2.73822	SlogP: 2.7095	Reactive groups: 0

Topological Properties
Globularity: 0.0141411	Sterimol/B1: 2.5124	Sterimol/B2: 2.51323	Sterimol/B3: 2.87153
Sterimol/B4: 5.30547	Sterimol/L: 17.0569

Surface and Volume Properties
Accessible surface: 492.348	Positive charged surface: 375.603	Negative charged surface: 116.745	Volume: 239.25
Hydrophobic surface: 431.645	Hydrophilic surface: 60.703

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.