MMsINC Database Search


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

MMsINC code: MMs00999634

Type: Neutral
Formula: C₂₄H₂₃N₃O₄

SMILES:

O(C)c1cc(ccc1OC)-c1nc(Nc2cc(OC)cc(OC)c2)c2c(n1)cccc2

InChI:

InChI=1/C24H23N3O4/c1-28-17-12-16(13-18(14-17)29-2)25-24-19-7-5-6-8-20(19)26-23(27-24)15-9-10-21(30-3)22(11-15)31-4/h5-14H,1-4H3,(H,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.006 kcal/mol

Physical Properties
Molecular Weight: 417.465 g/mol	logS: -6.95318	SlogP: 5.0748	Reactive groups: 0

Topological Properties
Globularity: 0.0406456	Sterimol/B1: 2.46731	Sterimol/B2: 2.7269	Sterimol/B3: 3.96801
Sterimol/B4: 13.7283	Sterimol/L: 17.6181

Surface and Volume Properties
Accessible surface: 699.132	Positive charged surface: 509.589	Negative charged surface: 178.43	Volume: 397.375
Hydrophobic surface: 623.392	Hydrophilic surface: 75.74

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.