MMsINC Database Search


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MMsINC code: MMs01941028

Type: Neutral
Formula: C₂₂H₂₃N₃O₄

SMILES:

O(C)c1cc(ccc1OC)-c1cnc(nc1-c1ccc(OCC(C)=C)cc1O)N

InChI:

InChI=1/C22H23N3O4/c1-13(2)12-29-15-6-7-16(18(26)10-15)21-17(11-24-22(23)25-21)14-5-8-19(27-3)20(9-14)28-4/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)=103.375 kcal/mol

Physical Properties
Molecular Weight: 393.443 g/mol	logS: -5.73429	SlogP: 4.0705	Reactive groups: 0

Topological Properties
Globularity: 0.140884	Sterimol/B1: 2.98355	Sterimol/B2: 5.80874	Sterimol/B3: 6.42979
Sterimol/B4: 7.07213	Sterimol/L: 15.631

Surface and Volume Properties
Accessible surface: 678.461	Positive charged surface: 493.421	Negative charged surface: 180.316	Volume: 377.625
Hydrophobic surface: 470.97	Hydrophilic surface: 207.491

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.