MMsINC Database Search


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MMsINC code: MMs00246773

Type: Neutral
Formula: C₂₀H₂₂N₂O₅

SMILES:

O1c2c(N(CC(=O)Nc3ccc(OC)cc3OC)C(=O)C1CC)cccc2

InChI:

InChI=1/C20H22N2O5/c1-4-16-20(24)22(15-7-5-6-8-17(15)27-16)12-19(23)21-14-10-9-13(25-2)11-18(14)26-3/h5-11,16H,4,12H2,1-3H3,(H,21,23)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.644 kcal/mol

Physical Properties
Molecular Weight: 370.405 g/mol	logS: -4.30637	SlogP: 2.8465	Reactive groups: 0

Topological Properties
Globularity: 0.172234	Sterimol/B1: 2.40839	Sterimol/B2: 3.68174	Sterimol/B3: 7.12596
Sterimol/B4: 8.10662	Sterimol/L: 15.3468

Surface and Volume Properties
Accessible surface: 631.471	Positive charged surface: 449.703	Negative charged surface: 181.767	Volume: 347.125
Hydrophobic surface: 514.669	Hydrophilic surface: 116.802

Pharmacophoric Properties
Hydrogen bond donors: 1	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.