MMsINC Database Search


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MMsINC code: MMs01813582

Type: Neutral
Formula: C₂₁H₁₈N₂O₅

SMILES:

O=C/1N2CCCc3c2c(ccc3)\C\1=N/c1cc(cc(c1)C(OC)=O)C(OC)=O

InChI:

InChI=1/C21H18N2O5/c1-27-20(25)13-9-14(21(26)28-2)11-15(10-13)22-17-16-7-3-5-12-6-4-8-23(18(12)16)19(17)24/h3,5,7,9-11H,4,6,8H2,1-2H3/b22-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.85 kcal/mol

Physical Properties
Molecular Weight: 378.384 g/mol	logS: -5.00246	SlogP: 2.67337	Reactive groups: 0

Topological Properties
Globularity: 0.122948	Sterimol/B1: 1.969	Sterimol/B2: 4.1054	Sterimol/B3: 5.05339
Sterimol/B4: 11.2051	Sterimol/L: 15.9461

Surface and Volume Properties
Accessible surface: 625.995	Positive charged surface: 436.339	Negative charged surface: 189.656	Volume: 344.625
Hydrophobic surface: 484.343	Hydrophilic surface: 141.652

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.