MMsINC Database Search


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MMsINC code: MMs00665569

Type: Neutral
Formula: C₂₄H₂₄N₄O₄

SMILES:

o1nc(nc1CN(C(C)C)C(=O)CCN1C(=O)c2c(cccc2)C1=O)-c1ccc(cc1)C

InChI:

InChI=1/C24H24N4O4/c1-15(2)28(14-20-25-22(26-32-20)17-10-8-16(3)9-11-17)21(29)12-13-27-23(30)18-6-4-5-7-19(18)24(27)31/h4-11,15H,12-14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.5092 kcal/mol

Physical Properties
Molecular Weight: 432.48 g/mol	logS: -6.57832	SlogP: 3.73472	Reactive groups: 0

Topological Properties
Globularity: 0.0662429	Sterimol/B1: 2.30558	Sterimol/B2: 4.02946	Sterimol/B3: 4.12607
Sterimol/B4: 9.90001	Sterimol/L: 20.7368

Surface and Volume Properties
Accessible surface: 731.232	Positive charged surface: 427.245	Negative charged surface: 303.986	Volume: 409.375
Hydrophobic surface: 552.116	Hydrophilic surface: 179.116

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.