MMsINC Database Search


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

MMsINC code: MMs02259841

Type: Neutral
Formula: C₁₈H₂₀N₂O₂

SMILES:

O=C(C(N)CCC(N)C(=O)c1ccccc1)c1ccccc1

InChI:

InChI=1/C18H20N2O2/c19-15(17(21)13-7-3-1-4-8-13)11-12-16(20)18(22)14-9-5-2-6-10-14/h1-10,15-16H,11-12,19-20H2/t15-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.4978 kcal/mol

Physical Properties
Molecular Weight: 296.37 g/mol	logS: -3.5753	SlogP: 2.187	Reactive groups: 0

Topological Properties
Globularity: 0.082587	Sterimol/B1: 2.43545	Sterimol/B2: 3.35789	Sterimol/B3: 4.58776
Sterimol/B4: 7.21943	Sterimol/L: 15.9065

Surface and Volume Properties
Accessible surface: 559.44	Positive charged surface: 320.497	Negative charged surface: 238.943	Volume: 298.375
Hydrophobic surface: 395.937	Hydrophilic surface: 163.503

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02259842
NCID-ZINC01608370