MMsINC Database Search


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

MMsINC code: MMs02887422

Type: Neutral
Formula: C₂₄H₂₁N₃O₃

SMILES:

O(C)c1cc(ccc1OC)Cn1c2c(cc(OC)cc2)c2nc3c(nc12)cccc3

InChI:

InChI=1/C24H21N3O3/c1-28-16-9-10-20-17(13-16)23-24(26-19-7-5-4-6-18(19)25-23)27(20)14-15-8-11-21(29-2)22(12-15)30-3/h4-13H,14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.987 kcal/mol

Physical Properties
Molecular Weight: 399.45 g/mol	logS: -6.31213	SlogP: 5.0782	Reactive groups: 0

Topological Properties
Globularity: 0.108457	Sterimol/B1: 2.43459	Sterimol/B2: 2.85638	Sterimol/B3: 5.00796
Sterimol/B4: 13.3988	Sterimol/L: 16.102

Surface and Volume Properties
Accessible surface: 675.859	Positive charged surface: 479.009	Negative charged surface: 190.339	Volume: 384
Hydrophobic surface: 599.235	Hydrophilic surface: 76.624

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.