MMsINC Database Search


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MMsINC code: MMs01850087

Type: Neutral
Formula: C₂₂H₂₃N₃O₃

SMILES:

O(CC(C)=C)c1cc(O)c(cc1)-c1nc(nc(C)c1-c1ccc(OC)cc1)N

InChI:

InChI=1/C22H23N3O3/c1-13(2)12-28-17-9-10-18(19(26)11-17)21-20(14(3)24-22(23)25-21)15-5-7-16(27-4)8-6-15/h5-11,26H,1,12H2,2-4H3,(H2,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.8807 kcal/mol

Physical Properties
Molecular Weight: 377.444 g/mol	logS: -5.9973	SlogP: 4.37032	Reactive groups: 0

Topological Properties
Globularity: 0.0991099	Sterimol/B1: 3.27879	Sterimol/B2: 4.3924	Sterimol/B3: 6.59311
Sterimol/B4: 6.91281	Sterimol/L: 16.2515

Surface and Volume Properties
Accessible surface: 660.104	Positive charged surface: 461.445	Negative charged surface: 195.484	Volume: 368.625
Hydrophobic surface: 462.666	Hydrophilic surface: 197.438

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.