MMsINC Database Search


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MMsINC code: MMs00869420

Type: Neutral
Formula: C₂₂H₂₃N₃O₄

SMILES:

O(C(=O)c1ccc(Nc2nc(nc3c2cccc3)C(OCC)=O)cc1)CCCC

InChI:

InChI=1/C22H23N3O4/c1-3-5-14-29-21(26)15-10-12-16(13-11-15)23-19-17-8-6-7-9-18(17)24-20(25-19)22(27)28-4-2/h6-13H,3-5,14H2,1-2H3,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.51 kcal/mol

Physical Properties
Molecular Weight: 393.443 g/mol	logS: -6.03269	SlogP: 4.507	Reactive groups: 0

Topological Properties
Globularity: 0.0170305	Sterimol/B1: 2.55328	Sterimol/B2: 4.0144	Sterimol/B3: 6.75004
Sterimol/B4: 7.37023	Sterimol/L: 20.6547

Surface and Volume Properties
Accessible surface: 723.741	Positive charged surface: 473.095	Negative charged surface: 246.097	Volume: 380.875
Hydrophobic surface: 557.194	Hydrophilic surface: 166.547

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.