MMsINC Database Search


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MMsINC code: MMs01858896

Type: Neutral
Formula: C₂₂H₂₂N₄O₂

SMILES:

O(C)c1ccccc1C(=O)Nc1nn(c2nc3c(cc(cc3)C)cc12)CCC

InChI:

InChI=1/C22H22N4O2/c1-4-11-26-21-17(13-15-12-14(2)9-10-18(15)23-21)20(25-26)24-22(27)16-7-5-6-8-19(16)28-3/h5-10,12-13H,4,11H2,1-3H3,(H,24,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.938 kcal/mol

Physical Properties
Molecular Weight: 374.444 g/mol	logS: -6.72174	SlogP: 4.83022	Reactive groups: 0

Topological Properties
Globularity: 0.0158674	Sterimol/B1: 1.969	Sterimol/B2: 2.45957	Sterimol/B3: 3.22709
Sterimol/B4: 11.6748	Sterimol/L: 17.2147

Surface and Volume Properties
Accessible surface: 671.029	Positive charged surface: 449.322	Negative charged surface: 212.16	Volume: 366.125
Hydrophobic surface: 582.016	Hydrophilic surface: 89.013

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.