MMsINC Database Search


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

MMsINC code: MMs01177129

Type: Tautomer
Formula: C₂₄H₂₁N₃O₃

SMILES:

O1c2cc(ccc2OC1)CN(C(=O)c1ccccc1)Cc1nc2c(n1C)cccc2

InChI:

InChI=1/C24H21N3O3/c1-26-20-10-6-5-9-19(20)25-23(26)15-27(24(28)18-7-3-2-4-8-18)14-17-11-12-21-22(13-17)30-16-29-21/h2-13H,14-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.087 kcal/mol

Physical Properties
Molecular Weight: 399.45 g/mol	logS: -5.06145	SlogP: 5.0366	Reactive groups: 0

Topological Properties
Globularity: 0.193065	Sterimol/B1: 2.39635	Sterimol/B2: 3.20367	Sterimol/B3: 6.0796
Sterimol/B4: 7.7322	Sterimol/L: 15.8779

Surface and Volume Properties
Accessible surface: 615.147	Positive charged surface: 397.327	Negative charged surface: 217.819	Volume: 380.375
Hydrophobic surface: 523.117	Hydrophilic surface: 92.03

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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:

Parent related molecule:

MMs01177128
COMGENEX-ZINC06668956