MMsINC Database Search


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MMsINC code: MMs00173379

Type: Neutral
Formula: C₂₄H₁₈N₄O₂

SMILES:

O=C(Nc1ccc(cc1)-c1ccc(NC(=O)c2ccncc2)cc1)c1ccncc1

InChI:

InChI=1/C24H18N4O2/c29-23(19-9-13-25-14-10-19)27-21-5-1-17(2-6-21)18-3-7-22(8-4-18)28-24(30)20-11-15-26-16-12-20/h1-16H,(H,27,29)(H,28,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.501 kcal/mol

Physical Properties
Molecular Weight: 394.434 g/mol	logS: -5.23496	SlogP: 4.6482	Reactive groups: 0

Topological Properties
Globularity: 0.0128381	Sterimol/B1: 2.16226	Sterimol/B2: 2.92769	Sterimol/B3: 3.47778
Sterimol/B4: 5.01644	Sterimol/L: 23.4199

Surface and Volume Properties
Accessible surface: 677.59	Positive charged surface: 414.337	Negative charged surface: 253.447	Volume: 374.625
Hydrophobic surface: 569.062	Hydrophilic surface: 108.528

Pharmacophoric Properties
Hydrogen bond donors: 2	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.