MMsINC Database Search


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

MMsINC code: MMs02968356

Type: Neutral
Formula: C₂₀H₁₈N₂O₄

SMILES:

O(CC)c1ccc(cc1)\C=C\1/C(=O)N(Cc2ccccc2)C(=O)NC/1=O

InChI:

InChI=1/C20H18N2O4/c1-2-26-16-10-8-14(9-11-16)12-17-18(23)21-20(25)22(19(17)24)13-15-6-4-3-5-7-15/h3-12H,2,13H2,1H3,(H,21,23,25)/b17-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.3326 kcal/mol

Physical Properties
Molecular Weight: 350.374 g/mol	logS: -4.8506	SlogP: 3.0137	Reactive groups: 0

Topological Properties
Globularity: 0.11651	Sterimol/B1: 3.25281	Sterimol/B2: 3.35563	Sterimol/B3: 5.02237
Sterimol/B4: 8.16756	Sterimol/L: 16.1842

Surface and Volume Properties
Accessible surface: 603.821	Positive charged surface: 372.032	Negative charged surface: 231.789	Volume: 327.5
Hydrophobic surface: 450.376	Hydrophilic surface: 153.445

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