MMsINC Database Search


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MMsINC code: MMs01070252

Type: Neutral
Formula: C₂₄H₂₂N₄O₃

SMILES:

O(C(=O)c1ccccc1NC(=O)c1c2c(nc(c1)C)n(nc2C)-c1ccc(cc1)C)C

InChI:

InChI=1/C24H22N4O3/c1-14-9-11-17(12-10-14)28-22-21(16(3)27-28)19(13-15(2)25-22)23(29)26-20-8-6-5-7-18(20)24(30)31-4/h5-13H,1-4H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.361 kcal/mol

Physical Properties
Molecular Weight: 414.465 g/mol	logS: -6.81681	SlogP: 4.38466	Reactive groups: 0

Topological Properties
Globularity: 0.107483	Sterimol/B1: 4.27884	Sterimol/B2: 5.11067	Sterimol/B3: 5.3419
Sterimol/B4: 5.34663	Sterimol/L: 19.4925

Surface and Volume Properties
Accessible surface: 715.459	Positive charged surface: 454.366	Negative charged surface: 255.053	Volume: 394
Hydrophobic surface: 656.546	Hydrophilic surface: 58.913

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.