MMsINC Database Search


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MMsINC code: MMs02612604

Type: Neutral
Formula: C₂₃H₂₂N₄O₂

SMILES:

O(C)c1ccc(cc1)C(Oc1nc(cc(n1)C)C)Cc1nc2c(nc1)cccc2

InChI:

InChI=1/C23H22N4O2/c1-15-12-16(2)26-23(25-15)29-22(17-8-10-19(28-3)11-9-17)13-18-14-24-20-6-4-5-7-21(20)27-18/h4-12,14,22H,13H2,1-3H3/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.9295 kcal/mol

Physical Properties
Molecular Weight: 386.455 g/mol	logS: -4.66641	SlogP: 4.50351	Reactive groups: 0

Topological Properties
Globularity: 0.182068	Sterimol/B1: 1.97051	Sterimol/B2: 3.68312	Sterimol/B3: 7.10226
Sterimol/B4: 7.78934	Sterimol/L: 18.3356

Surface and Volume Properties
Accessible surface: 696.558	Positive charged surface: 465.038	Negative charged surface: 231.519	Volume: 378.25
Hydrophobic surface: 634.902	Hydrophilic surface: 61.656

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.