MMsINC Database Search


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

MMsINC code: MMs00051979

Type: Neutral
Formula: C₁₁H₁₄N₂O₂

SMILES:

OC(=O)c1ccccc1N1CCNCC1

InChI:

InChI=1/C11H14N2O2/c14-11(15)9-3-1-2-4-10(9)13-7-5-12-6-8-13/h1-4,12H,5-8H2,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.908 kcal/mol

Physical Properties
Molecular Weight: 206.245 g/mol	logS: -1.19747	SlogP: 0.7944	Reactive groups: 0

Topological Properties
Globularity: 0.167476	Sterimol/B1: 3.48789	Sterimol/B2: 3.57671	Sterimol/B3: 3.60033
Sterimol/B4: 6.33774	Sterimol/L: 11.6095

Surface and Volume Properties
Accessible surface: 402.743	Positive charged surface: 296.59	Negative charged surface: 106.153	Volume: 200.5
Hydrophobic surface: 280.75	Hydrophilic surface: 121.993

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.