MMsINC Database Search


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MMsINC code: MMs02610232

Type: Neutral
Formula: C₂₃H₂₀N₄O

SMILES:

O(C)c1ccc(Nc2nc(nc(c2)-c2cc(cnc2)-c2ccccc2)C)cc1

InChI:

InChI=1/C23H20N4O/c1-16-25-22(13-23(26-16)27-20-8-10-21(28-2)11-9-20)19-12-18(14-24-15-19)17-6-4-3-5-7-17/h3-15H,1-2H3,(H,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.826 kcal/mol

Physical Properties
Molecular Weight: 368.44 g/mol	logS: -5.82541	SlogP: 5.26622	Reactive groups: 0

Topological Properties
Globularity: 0.00919768	Sterimol/B1: 1.969	Sterimol/B2: 2.58952	Sterimol/B3: 3.30722
Sterimol/B4: 7.75782	Sterimol/L: 21.7733

Surface and Volume Properties
Accessible surface: 652.723	Positive charged surface: 418.246	Negative charged surface: 220.503	Volume: 366.375
Hydrophobic surface: 577.15	Hydrophilic surface: 75.573

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.