MMsINC Database Search


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MMsINC code: MMs01436383

Type: Neutral
Formula: C₂₃H₂₄N₄O₂

SMILES:

OCCNc1nc2c(n1CC(=O)c1cc(n(c1C)-c1ccccc1)C)cccc2

InChI:

InChI=1/C23H24N4O2/c1-16-14-19(17(2)27(16)18-8-4-3-5-9-18)22(29)15-26-21-11-7-6-10-20(21)25-23(26)24-12-13-28/h3-11,14,28H,12-13,15H2,1-2H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.5737 kcal/mol

Physical Properties
Molecular Weight: 388.471 g/mol	logS: -4.78137	SlogP: 3.99734	Reactive groups: 0

Topological Properties
Globularity: 0.109014	Sterimol/B1: 2.33987	Sterimol/B2: 6.38067	Sterimol/B3: 6.68395
Sterimol/B4: 6.76919	Sterimol/L: 17.5896

Surface and Volume Properties
Accessible surface: 698.053	Positive charged surface: 446.314	Negative charged surface: 251.738	Volume: 388.5
Hydrophobic surface: 582.41	Hydrophilic surface: 115.643

Pharmacophoric Properties
Hydrogen bond donors: 2	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.