MMsINC Database Search


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

MMsINC code: MMs01925672

Type: Neutral
Formula: C₂₀H₂₀N₂O₃

SMILES:

O(C)c1ccccc1N(CC1=CC(=O)Nc2c1cccc2)C(=O)CC

InChI:

InChI=1/C20H20N2O3/c1-3-20(24)22(17-10-6-7-11-18(17)25-2)13-14-12-19(23)21-16-9-5-4-8-15(14)16/h4-12H,3,13H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.7463 kcal/mol

Physical Properties
Molecular Weight: 336.391 g/mol	logS: -4.37473	SlogP: 3.4739	Reactive groups: 0

Topological Properties
Globularity: 0.25616	Sterimol/B1: 3.6749	Sterimol/B2: 4.46948	Sterimol/B3: 4.99894
Sterimol/B4: 7.70047	Sterimol/L: 13.1144

Surface and Volume Properties
Accessible surface: 534.031	Positive charged surface: 352.569	Negative charged surface: 181.461	Volume: 325.75
Hydrophobic surface: 413.12	Hydrophilic surface: 120.911

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.