MMsINC Database Search


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MMsINC code: MMs02610230

Type: Neutral
Formula: C₂₄H₂₂N₄O₂

SMILES:

O(C)c1ccc(cc1)-c1cc(cnc1)-c1nc(nc(Nc2ccc(OC)cc2)c1)C

InChI:

InChI=1/C24H22N4O2/c1-16-26-23(13-24(27-16)28-20-6-10-22(30-3)11-7-20)19-12-18(14-25-15-19)17-4-8-21(29-2)9-5-17/h4-15H,1-3H3,(H,26,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.468 kcal/mol

Physical Properties
Molecular Weight: 398.466 g/mol	logS: -5.87579	SlogP: 5.27482	Reactive groups: 0

Topological Properties
Globularity: 0.00856074	Sterimol/B1: 1.969	Sterimol/B2: 2.67853	Sterimol/B3: 3.24677
Sterimol/B4: 8.10237	Sterimol/L: 22.8803

Surface and Volume Properties
Accessible surface: 695.299	Positive charged surface: 475.741	Negative charged surface: 205.584	Volume: 389.75
Hydrophobic surface: 609.482	Hydrophilic surface: 85.817

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.