MMsINC Database Search


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MMsINC code: MMs01911694

Type: Neutral
Formula: C₂₁H₂₂N₂O₅

SMILES:

O(C(=O)C)c1cc(OC)ccc1C1=NN(C(=O)C)C(C1)c1ccc(OC)cc1

InChI:

InChI=1/C21H22N2O5/c1-13(24)23-20(15-5-7-16(26-3)8-6-15)12-19(22-23)18-10-9-17(27-4)11-21(18)28-14(2)25/h5-11,20H,12H2,1-4H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.452 kcal/mol

Physical Properties
Molecular Weight: 382.416 g/mol	logS: -4.22336	SlogP: 3.4222	Reactive groups: 0

Topological Properties
Globularity: 0.159484	Sterimol/B1: 2.23737	Sterimol/B2: 3.43106	Sterimol/B3: 5.4347
Sterimol/B4: 8.2575	Sterimol/L: 17.1914

Surface and Volume Properties
Accessible surface: 638.242	Positive charged surface: 425.636	Negative charged surface: 212.606	Volume: 363.75
Hydrophobic surface: 545.655	Hydrophilic surface: 92.587

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.