MMsINC Database Search


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MMsINC code: MMs00433404

Type: Neutral
Formula: C₂₁H₂₆N₂O₄

SMILES:

O(CC)c1ccc(cc1)/C(=N\O)/CCC\C(=N/O)\c1ccc(OCC)cc1

InChI:

InChI=1/C21H26N2O4/c1-3-26-18-12-8-16(9-13-18)20(22-24)6-5-7-21(23-25)17-10-14-19(15-11-17)27-4-2/h8-15,24-25H,3-7H2,1-2H3/b22-20-,23-21+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.683 kcal/mol

Physical Properties
Molecular Weight: 370.449 g/mol	logS: -4.14027	SlogP: 4.7111	Reactive groups: 0

Topological Properties
Globularity: 0.042645	Sterimol/B1: 2.524	Sterimol/B2: 4.07519	Sterimol/B3: 4.64296
Sterimol/B4: 10.0289	Sterimol/L: 21.9516

Surface and Volume Properties
Accessible surface: 708.692	Positive charged surface: 474.801	Negative charged surface: 233.89	Volume: 370.5
Hydrophobic surface: 515.3	Hydrophilic surface: 193.392

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.