MMsINC Database Search


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MMsINC code: MMs01005925

Type: Neutral
Formula: C₂₄H₂₂N₄O₃

SMILES:

O(C(=O)c1ccc(NC(=O)CCc2nc3cccnc3n2-c2ccccc2)cc1)CC

InChI:

InChI=1/C24H22N4O3/c1-2-31-24(30)17-10-12-18(13-11-17)26-22(29)15-14-21-27-20-9-6-16-25-23(20)28(21)19-7-4-3-5-8-19/h3-13,16H,2,14-15H2,1H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.796 kcal/mol

Physical Properties
Molecular Weight: 414.465 g/mol	logS: -5.95551	SlogP: 4.16847	Reactive groups: 0

Topological Properties
Globularity: 0.0403994	Sterimol/B1: 2.99553	Sterimol/B2: 4.6664	Sterimol/B3: 5.8318
Sterimol/B4: 6.06991	Sterimol/L: 22.5343

Surface and Volume Properties
Accessible surface: 742.197	Positive charged surface: 476.256	Negative charged surface: 265.941	Volume: 398.375
Hydrophobic surface: 606.294	Hydrophilic surface: 135.903

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

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Ions/Tautomers related molecules: no related molecules available.