MMsINC Database Search


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

MMsINC code: MMs03212047

Type: Neutral
Formula: C₂₂H₂₀N₂O₄

SMILES:

O1CC2=C(C=C3N(Cc4c3nc3c(cccc3)c4CC)C2=O)C(O)(CC)C1=O

InChI:

InChI=1/C22H20N2O4/c1-3-12-13-7-5-6-8-17(13)23-19-14(12)10-24-18(19)9-16-15(20(24)25)11-28-21(26)22(16,27)4-2/h5-9,27H,3-4,10-11H2,1-2H3/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.287 kcal/mol

Physical Properties
Molecular Weight: 376.412 g/mol	logS: -5.40668	SlogP: 2.75477	Reactive groups: 0

Topological Properties
Globularity: 0.0355099	Sterimol/B1: 2.57266	Sterimol/B2: 2.90159	Sterimol/B3: 3.92727
Sterimol/B4: 8.16179	Sterimol/L: 16.0259

Surface and Volume Properties
Accessible surface: 606.545	Positive charged surface: 358.267	Negative charged surface: 243.204	Volume: 346.375
Hydrophobic surface: 406.64	Hydrophilic surface: 199.905

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.