MMsINC Database Search


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MMsINC code: MMs01551594

Type: Neutral
Formula: C₂₂H₂₈N₂O₄

SMILES:

O(CCOc1ccc(cc1)/C(=N\O)/C(C)C)c1ccc(cc1)/C(=N\O)/C(C)C

InChI:

InChI=1/C22H28N2O4/c1-15(2)21(23-25)17-5-9-19(10-6-17)27-13-14-28-20-11-7-18(8-12-20)22(24-26)16(3)4/h5-12,15-16,25-26H,13-14H2,1-4H3/b23-21+,24-22+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=182.953 kcal/mol

Physical Properties
Molecular Weight: 384.476 g/mol	logS: -4.34204	SlogP: 4.813	Reactive groups: 0

Topological Properties
Globularity: 0.0344964	Sterimol/B1: 2.23155	Sterimol/B2: 3.48574	Sterimol/B3: 4.09522
Sterimol/B4: 5.64966	Sterimol/L: 21.2301

Surface and Volume Properties
Accessible surface: 714.109	Positive charged surface: 459.517	Negative charged surface: 254.592	Volume: 383.75
Hydrophobic surface: 484.005	Hydrophilic surface: 230.104

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.