MMsINC Database Search


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

MMsINC code: MMs01035173

Type: Neutral
Formula: C₂₄H₂₄N₄O₃

SMILES:

O(CC)c1ccc(NC(=O)Cn2c(c3c(C=NN(C3=O)c3ccccc3)c2C)C)cc1

InChI:

InChI=1/C24H24N4O3/c1-4-31-20-12-10-18(11-13-20)26-22(29)15-27-16(2)21-14-25-28(19-8-6-5-7-9-19)24(30)23(21)17(27)3/h5-14H,4,15H2,1-3H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.856 kcal/mol

Physical Properties
Molecular Weight: 416.481 g/mol	logS: -4.94855	SlogP: 4.40304	Reactive groups: 0

Topological Properties
Globularity: 0.0653182	Sterimol/B1: 2.20871	Sterimol/B2: 3.77121	Sterimol/B3: 5.1482
Sterimol/B4: 8.00229	Sterimol/L: 22.2517

Surface and Volume Properties
Accessible surface: 720.936	Positive charged surface: 451.889	Negative charged surface: 269.047	Volume: 405.75
Hydrophobic surface: 592.127	Hydrophilic surface: 128.809

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.