MMsINC Database Search


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MMsINC code: MMs03218792

Type: Neutral
Formula: C₁₈H₁₈N₂O₄

SMILES:

O(Cc1cc(N=Nc2cc(ccc2)COC(=O)C)ccc1)C(=O)C

InChI:

InChI=1/C18H18N2O4/c1-13(21)23-11-15-5-3-7-17(9-15)19-20-18-8-4-6-16(10-18)12-24-14(2)22/h3-10H,11-12H2,1-2H3/b20-19+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4899 kcal/mol

Physical Properties
Molecular Weight: 326.352 g/mol	logS: -4.05586	SlogP: 4.761	Reactive groups: 0

Topological Properties
Globularity: 0.0605956	Sterimol/B1: 2.01737	Sterimol/B2: 4.31961	Sterimol/B3: 5.04099
Sterimol/B4: 6.16864	Sterimol/L: 20.2167

Surface and Volume Properties
Accessible surface: 642.018	Positive charged surface: 373.165	Negative charged surface: 268.853	Volume: 316.25
Hydrophobic surface: 537.89	Hydrophilic surface: 104.128

Pharmacophoric Properties
Hydrogen bond donors: 0	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.