MMsINC Database Search


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MMsINC code: MMs00101662

Type: Neutral
Formula: C₂₀H₁₆N₂O₄

SMILES:

Oc1cc(O)ccc1C(=O)NNC(=O)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C20H16N2O4/c23-16-10-11-17(18(24)12-16)20(26)22-21-19(25)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-12,23-24H,(H,21,25)(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.802 kcal/mol

Physical Properties
Molecular Weight: 348.358 g/mol	logS: -5.28588	SlogP: 2.8396	Reactive groups: 0

Topological Properties
Globularity: 0.00113869	Sterimol/B1: 2.12603	Sterimol/B2: 2.20266	Sterimol/B3: 3.8004
Sterimol/B4: 4.98438	Sterimol/L: 21.2965

Surface and Volume Properties
Accessible surface: 611.689	Positive charged surface: 303.772	Negative charged surface: 296.846	Volume: 322.375
Hydrophobic surface: 429.749	Hydrophilic surface: 181.94

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.