MMsINC Database Search


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

MMsINC code: MMs00781890

Type: Neutral
Formula: C₁₈H₂₀N₂O₂

SMILES:

O=C(Nc1ccc(cc1)CC)c1ccc(NC(=O)CC)cc1

InChI:

InChI=1/C18H20N2O2/c1-3-13-5-9-16(10-6-13)20-18(22)14-7-11-15(12-8-14)19-17(21)4-2/h5-12H,3-4H2,1-2H3,(H,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.0445 kcal/mol

Physical Properties
Molecular Weight: 296.37 g/mol	logS: -4.75523	SlogP: 3.84977	Reactive groups: 0

Topological Properties
Globularity: 0.0217522	Sterimol/B1: 2.44337	Sterimol/B2: 2.51861	Sterimol/B3: 3.93253
Sterimol/B4: 5.081	Sterimol/L: 20.5844

Surface and Volume Properties
Accessible surface: 584.303	Positive charged surface: 364.922	Negative charged surface: 219.381	Volume: 300
Hydrophobic surface: 457.779	Hydrophilic surface: 126.524

Pharmacophoric Properties
Hydrogen bond donors: 2	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.