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MMsINC code: MMs01177046

Type: Neutral
Formula: C₂₄H₂₂N₄O₂

SMILES:

O(CC(=O)N(Cc1cccnc1)Cc1nc([nH]c1)-c1ccccc1)c1ccccc1

InChI:

InChI=1/C24H22N4O2/c29-23(18-30-22-11-5-2-6-12-22)28(16-19-8-7-13-25-14-19)17-21-15-26-24(27-21)20-9-3-1-4-10-20/h1-15H,16-18H2,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.062 kcal/mol

Physical Properties
Molecular Weight: 398.466 g/mol	logS: -5.2223	SlogP: 4.6123	Reactive groups: 0

Topological Properties
Globularity: 0.0976039	Sterimol/B1: 2.52486	Sterimol/B2: 4.51814	Sterimol/B3: 6.16885
Sterimol/B4: 8.35	Sterimol/L: 18.617

Surface and Volume Properties
Accessible surface: 694.702	Positive charged surface: 419.936	Negative charged surface: 274.765	Volume: 390.375
Hydrophobic surface: 588.433	Hydrophilic surface: 106.269

Pharmacophoric Properties
Hydrogen bond donors: 2	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.