MMsINC Database Search


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

MMsINC code: MMs02677178

Type: Neutral
Formula: C₁₂H₁₈N₂O₂

SMILES:

OCC(NC(=O)Nc1ccccc1C)CC

InChI:

InChI=1/C12H18N2O2/c1-3-10(8-15)13-12(16)14-11-7-5-4-6-9(11)2/h4-7,10,15H,3,8H2,1-2H3,(H2,13,14,16)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.8538 kcal/mol

Physical Properties
Molecular Weight: 222.288 g/mol	logS: -1.9151	SlogP: 1.88742	Reactive groups: 0

Topological Properties
Globularity: 0.112065	Sterimol/B1: 2.51573	Sterimol/B2: 2.89357	Sterimol/B3: 5.36371
Sterimol/B4: 5.76494	Sterimol/L: 13.2234

Surface and Volume Properties
Accessible surface: 460.707	Positive charged surface: 325.898	Negative charged surface: 134.809	Volume: 226.375
Hydrophobic surface: 359.66	Hydrophilic surface: 101.047

Pharmacophoric Properties
Hydrogen bond donors: 3	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: no related molecules available.