MMsINC Database Search


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MMsINC code: MMs00656325

Type: Neutral
Formula: C₂₄H₂₄N₄O₄

SMILES:

o1nc(nc1CN(C(C)C)C(=O)CCCN1C(=O)c2c(cccc2)C1=O)-c1ccccc1

InChI:

InChI=1/C24H24N4O4/c1-16(2)28(15-20-25-22(26-32-20)17-9-4-3-5-10-17)21(29)13-8-14-27-23(30)18-11-6-7-12-19(18)24(27)31/h3-7,9-12,16H,8,13-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.7255 kcal/mol

Physical Properties
Molecular Weight: 432.48 g/mol	logS: -6.30617	SlogP: 3.8164	Reactive groups: 0

Topological Properties
Globularity: 0.0564393	Sterimol/B1: 2.39645	Sterimol/B2: 3.98188	Sterimol/B3: 5.24901
Sterimol/B4: 10.7676	Sterimol/L: 18.3329

Surface and Volume Properties
Accessible surface: 733.194	Positive charged surface: 424.53	Negative charged surface: 308.664	Volume: 409
Hydrophobic surface: 552.236	Hydrophilic surface: 180.958

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.