MMsINC Database Search


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MMsINC code: MMs00356049

Type: Neutral
Formula: C₂₂H₂₈N₂O₄

SMILES:

O(CCCCCCOc1ccc(cc1)/C(=N/O)/C)c1ccc(cc1)/C(=N\O)/C

InChI:

InChI=1/C22H28N2O4/c1-17(23-25)19-7-11-21(12-8-19)27-15-5-3-4-6-16-28-22-13-9-20(10-14-22)18(2)24-26/h7-14,25-26H,3-6,15-16H2,1-2H3/b23-17-,24-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.121 kcal/mol

Physical Properties
Molecular Weight: 384.476 g/mol	logS: -4.34204	SlogP: 5.1012	Reactive groups: 0

Topological Properties
Globularity: 0.00699929	Sterimol/B1: 2.64564	Sterimol/B2: 2.66689	Sterimol/B3: 3.11369
Sterimol/B4: 6.10311	Sterimol/L: 26.5554

Surface and Volume Properties
Accessible surface: 743.282	Positive charged surface: 499.715	Negative charged surface: 243.567	Volume: 389.25
Hydrophobic surface: 579.17	Hydrophilic surface: 164.112

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.