MMsINC Database Search


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

MMsINC code: MMs01758747

Type: Neutral
Formula: C₂₄H₂₀N₂O₄

SMILES:

O(C(=O)c1cnc2c(cc(cc2)C(OC)=O)c1Nc1c2c(ccc1)cccc2)CC

InChI:

InChI=1/C24H20N2O4/c1-3-30-24(28)19-14-25-20-12-11-16(23(27)29-2)13-18(20)22(19)26-21-10-6-8-15-7-4-5-9-17(15)21/h4-14H,3H2,1-2H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.33 kcal/mol

Physical Properties
Molecular Weight: 400.434 g/mol	logS: -6.56229	SlogP: 5.0949	Reactive groups: 0

Topological Properties
Globularity: 0.11521	Sterimol/B1: 3.2218	Sterimol/B2: 4.25985	Sterimol/B3: 5.09161
Sterimol/B4: 10.4931	Sterimol/L: 18.0286

Surface and Volume Properties
Accessible surface: 676.241	Positive charged surface: 442.545	Negative charged surface: 223.497	Volume: 379.375
Hydrophobic surface: 565.254	Hydrophilic surface: 110.987

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.