MMsINC Database Search


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

MMsINC code: MMs00968564

Type: Neutral
Formula: C₂₀H₂₂N₂O₂

SMILES:

O=C1N(CC(C1)c1ccccc1)CC(=O)Nc1ccc(cc1)CC

InChI:

InChI=1/C20H22N2O2/c1-2-15-8-10-18(11-9-15)21-19(23)14-22-13-17(12-20(22)24)16-6-4-3-5-7-16/h3-11,17H,2,12-14H2,1H3,(H,21,23)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.0414 kcal/mol

Physical Properties
Molecular Weight: 322.408 g/mol	logS: -4.37738	SlogP: 3.20357	Reactive groups: 0

Topological Properties
Globularity: 0.0567459	Sterimol/B1: 3.53277	Sterimol/B2: 4.09925	Sterimol/B3: 4.41901
Sterimol/B4: 5.84881	Sterimol/L: 18.7447

Surface and Volume Properties
Accessible surface: 611.106	Positive charged surface: 390.951	Negative charged surface: 220.156	Volume: 326.75
Hydrophobic surface: 506.021	Hydrophilic surface: 105.085

Pharmacophoric Properties
Hydrogen bond donors: 1	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.