MMsINC Database Search


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MMsINC code: MMs00823871

Type: Neutral
Formula: C₂₀H₂₄N₂O₄

SMILES:

O(CCCCOc1ccc(cc1)/C(=N\O)/C)c1ccc(cc1)/C(=N\O)/C

InChI:

InChI=1/C20H24N2O4/c1-15(21-23)17-5-9-19(10-6-17)25-13-3-4-14-26-20-11-7-18(8-12-20)16(2)22-24/h5-12,23-24H,3-4,13-14H2,1-2H3/b21-15+,22-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.904 kcal/mol

Physical Properties
Molecular Weight: 356.422 g/mol	logS: -3.9385	SlogP: 4.321	Reactive groups: 0

Topological Properties
Globularity: 0.00457359	Sterimol/B1: 2.51236	Sterimol/B2: 2.51647	Sterimol/B3: 2.86281
Sterimol/B4: 5.9174	Sterimol/L: 24.9006

Surface and Volume Properties
Accessible surface: 686.726	Positive charged surface: 439.896	Negative charged surface: 246.83	Volume: 354
Hydrophobic surface: 524.598	Hydrophilic surface: 162.128

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.