MMsINC Database Search


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MMsINC code: MMs02970806

Type: Neutral
Formula: C₂₃H₂₃N₅O

SMILES:

O1CCN(Nc2ncnc3n(cc(c23)-c2ccccc2)-c2ccc(cc2)C)CC1

InChI:

InChI=1/C23H23N5O/c1-17-7-9-19(10-8-17)28-15-20(18-5-3-2-4-6-18)21-22(24-16-25-23(21)28)26-27-11-13-29-14-12-27/h2-10,15-16H,11-14H2,1H3,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.232 kcal/mol

Physical Properties
Molecular Weight: 385.471 g/mol	logS: -6.42337	SlogP: 4.05502	Reactive groups: 0

Topological Properties
Globularity: 0.0617781	Sterimol/B1: 3.50645	Sterimol/B2: 3.64796	Sterimol/B3: 4.71893
Sterimol/B4: 7.33848	Sterimol/L: 17.8408

Surface and Volume Properties
Accessible surface: 663.697	Positive charged surface: 455.165	Negative charged surface: 203.357	Volume: 379.75
Hydrophobic surface: 587.315	Hydrophilic surface: 76.382

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.