MMsINC Database Search


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MMsINC code: MMs02802123

Type: Neutral
Formula: C₂₂H₂₄N₂O₃

SMILES:

O(C)c1ccc(\N=C\2/c3cc(OC)cc4c3N(C/2=O)C(CC4C)(C)C)cc1

InChI:

InChI=1/C22H24N2O3/c1-13-12-22(2,3)24-20-17(13)10-16(27-5)11-18(20)19(21(24)25)23-14-6-8-15(26-4)9-7-14/h6-11,13H,12H2,1-5H3/b23-19-/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.82 kcal/mol

Physical Properties
Molecular Weight: 364.445 g/mol	logS: -5.5094	SlogP: 4.457	Reactive groups: 0

Topological Properties
Globularity: 0.0593167	Sterimol/B1: 2.8996	Sterimol/B2: 4.00529	Sterimol/B3: 4.10819
Sterimol/B4: 8.4907	Sterimol/L: 16.5974

Surface and Volume Properties
Accessible surface: 619.853	Positive charged surface: 446.505	Negative charged surface: 173.349	Volume: 354.75
Hydrophobic surface: 521.565	Hydrophilic surface: 98.288

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.