MMsINC Database Search


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MMsINC code: MMs01499037

Type: Neutral
Formula: C₂₁H₂₂N₂O₅

SMILES:

O=C1Nc2c(cccc2)C(=C1)C(OCC(=O)c1cc(n(CCOC)c1C)C)=O

InChI:

InChI=1/C21H22N2O5/c1-13-10-16(14(2)23(13)8-9-27-3)19(24)12-28-21(26)17-11-20(25)22-18-7-5-4-6-15(17)18/h4-7,10-11H,8-9,12H2,1-3H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.8325 kcal/mol

Physical Properties
Molecular Weight: 382.416 g/mol	logS: -3.83885	SlogP: 2.77934	Reactive groups: 0

Topological Properties
Globularity: 0.0275396	Sterimol/B1: 2.40329	Sterimol/B2: 2.66032	Sterimol/B3: 4.16418
Sterimol/B4: 8.17131	Sterimol/L: 19.7381

Surface and Volume Properties
Accessible surface: 655.746	Positive charged surface: 419.916	Negative charged surface: 235.83	Volume: 364.75
Hydrophobic surface: 505.465	Hydrophilic surface: 150.281

Pharmacophoric Properties
Hydrogen bond donors: 1	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.