MMsINC Database Search


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MMsINC code: MMs01422646

Type: Neutral
Formula: C₂₃H₂₀N₄O₂

SMILES:

O1CCOc2c1cc(cc2)CCNc1nc(nc2c1cccc2)-c1cccnc1

InChI:

InChI=1/C23H20N4O2/c1-2-6-19-18(5-1)23(27-22(26-19)17-4-3-10-24-15-17)25-11-9-16-7-8-20-21(14-16)29-13-12-28-20/h1-8,10,14-15H,9,11-13H2,(H,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.813 kcal/mol

Physical Properties
Molecular Weight: 384.439 g/mol	logS: -5.74863	SlogP: 4.11757	Reactive groups: 0

Topological Properties
Globularity: 0.046444	Sterimol/B1: 2.56102	Sterimol/B2: 3.54038	Sterimol/B3: 4.63862
Sterimol/B4: 11.3978	Sterimol/L: 17.8358

Surface and Volume Properties
Accessible surface: 672.183	Positive charged surface: 452.947	Negative charged surface: 208.165	Volume: 368.625
Hydrophobic surface: 593.582	Hydrophilic surface: 78.601

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.