MMsINC Database Search


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MMsINC code: MMs00793236

Type: Neutral
Formula: C₂₃H₂₁N₅O₃

SMILES:

O(C)c1cc(ccc1OC)C(=O)n1nc(nc1NCc1ccccc1)-c1cccnc1

InChI:

InChI=1/C23H21N5O3/c1-30-19-11-10-17(13-20(19)31-2)22(29)28-23(25-14-16-7-4-3-5-8-16)26-21(27-28)18-9-6-12-24-15-18/h3-13,15H,14H2,1-2H3,(H,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.772 kcal/mol

Physical Properties
Molecular Weight: 415.453 g/mol	logS: -5.72698	SlogP: 3.9243	Reactive groups: 0

Topological Properties
Globularity: 0.0334533	Sterimol/B1: 3.60149	Sterimol/B2: 3.63577	Sterimol/B3: 6.49279
Sterimol/B4: 10.3254	Sterimol/L: 18.3436

Surface and Volume Properties
Accessible surface: 722.45	Positive charged surface: 504.083	Negative charged surface: 218.367	Volume: 392
Hydrophobic surface: 612.868	Hydrophilic surface: 109.582

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.