MMsINC Database Search


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

MMsINC code: MMs00919531

Type: Neutral
Formula: C₂₀H₂₂N₂O₄

SMILES:

O1CC(=O)N(c2cc(ccc12)C)C(C(=O)NCc1ccccc1OC)C

InChI:

InChI=1/C20H22N2O4/c1-13-8-9-18-16(10-13)22(19(23)12-26-18)14(2)20(24)21-11-15-6-4-5-7-17(15)25-3/h4-10,14H,11-12H2,1-3H3,(H,21,24)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.468 kcal/mol

Physical Properties
Molecular Weight: 354.406 g/mol	logS: -4.47218	SlogP: 2.70032	Reactive groups: 0

Topological Properties
Globularity: 0.0778577	Sterimol/B1: 2.18497	Sterimol/B2: 3.19389	Sterimol/B3: 4.40198
Sterimol/B4: 8.50314	Sterimol/L: 16.3979

Surface and Volume Properties
Accessible surface: 630.251	Positive charged surface: 419.769	Negative charged surface: 210.482	Volume: 341.25
Hydrophobic surface: 540.975	Hydrophilic surface: 89.276

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.