MMsINC Database Search


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MMsINC code: MMs01281129

Type: Neutral
Formula: C₂₄H₁₉N₅O₂

SMILES:

o1cccc1CNC(=O)c1c2c(nc(c1)-c1ccncc1)n(nc2C)-c1ccccc1

InChI:

InChI=1/C24H19N5O2/c1-16-22-20(24(30)26-15-19-8-5-13-31-19)14-21(17-9-11-25-12-10-17)27-23(22)29(28-16)18-6-3-2-4-7-18/h2-14H,15H2,1H3,(H,26,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.49 kcal/mol

Physical Properties
Molecular Weight: 409.449 g/mol	logS: -6.48042	SlogP: 4.58032	Reactive groups: 0

Topological Properties
Globularity: 0.0440766	Sterimol/B1: 2.39224	Sterimol/B2: 2.62922	Sterimol/B3: 4.96417
Sterimol/B4: 11.3238	Sterimol/L: 18.6846

Surface and Volume Properties
Accessible surface: 686.938	Positive charged surface: 398.391	Negative charged surface: 277.01	Volume: 388.625
Hydrophobic surface: 602.53	Hydrophilic surface: 84.408

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: 0

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Ions/Tautomers related molecules: no related molecules available.