MMsINC Database Search


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MMsINC code: MMs02802124

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.665 kcal/mol

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

Topological Properties
Globularity: 0.0601172	Sterimol/B1: 2.5321	Sterimol/B2: 4.1216	Sterimol/B3: 4.31477
Sterimol/B4: 8.56174	Sterimol/L: 16.5672

Surface and Volume Properties
Accessible surface: 615.633	Positive charged surface: 445.882	Negative charged surface: 169.751	Volume: 354.625
Hydrophobic surface: 518.485	Hydrophilic surface: 97.148

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.