MMsINC Database Search


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MMsINC code: MMs01005889

Type: Neutral
Formula: C₂₂H₂₀N₄O

SMILES:

O=C(NCc1ccccc1)CCc1nc2cccnc2n1-c1ccccc1

InChI:

InChI=1/C22H20N4O/c27-21(24-16-17-8-3-1-4-9-17)14-13-20-25-19-12-7-15-23-22(19)26(20)18-10-5-2-6-11-18/h1-12,15H,13-14,16H2,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.894 kcal/mol

Physical Properties
Molecular Weight: 356.429 g/mol	logS: -5.19061	SlogP: 3.93587	Reactive groups: 0

Topological Properties
Globularity: 0.0891368	Sterimol/B1: 2.31044	Sterimol/B2: 5.1326	Sterimol/B3: 5.66879
Sterimol/B4: 7.02875	Sterimol/L: 17.9041

Surface and Volume Properties
Accessible surface: 659.021	Positive charged surface: 411.597	Negative charged surface: 247.423	Volume: 353.875
Hydrophobic surface: 575.817	Hydrophilic surface: 83.204

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.