MMsINC Database Search


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

MMsINC code: MMs00659822

Type: Neutral
Formula: C₂₂H₁₈N₂O₄

SMILES:

O(C(=O)C1CC1)c1cc2c([nH]cc2CCN2C(=O)c3c(cccc3)C2=O)cc1

InChI:

InChI=1/C22H18N2O4/c25-20-16-3-1-2-4-17(16)21(26)24(20)10-9-14-12-23-19-8-7-15(11-18(14)19)28-22(27)13-5-6-13/h1-4,7-8,11-13,23H,5-6,9-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.6826 kcal/mol

Physical Properties
Molecular Weight: 374.396 g/mol	logS: -4.70902	SlogP: 3.32197	Reactive groups: 0

Topological Properties
Globularity: 0.0301233	Sterimol/B1: 2.85114	Sterimol/B2: 3.4149	Sterimol/B3: 3.76806
Sterimol/B4: 8.99078	Sterimol/L: 16.4794

Surface and Volume Properties
Accessible surface: 644.578	Positive charged surface: 367.892	Negative charged surface: 272.524	Volume: 351.375
Hydrophobic surface: 449.056	Hydrophilic surface: 195.522

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.