MMsINC Database Search


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MMsINC code: MMs00251441

Type: Neutral
Formula: C₂₀H₂₆N₂O₅

SMILES:

O1CCCC1CN(CC1=Cc2cc(OC)c(OC)cc2NC1=O)C(=O)CC

InChI:

InChI=1/C20H26N2O5/c1-4-19(23)22(12-15-6-5-7-27-15)11-14-8-13-9-17(25-2)18(26-3)10-16(13)21-20(14)24/h8-10,15H,4-7,11-12H2,1-3H3,(H,21,24)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.4276 kcal/mol

Physical Properties
Molecular Weight: 374.437 g/mol	logS: -3.29627	SlogP: 2.4569	Reactive groups: 0

Topological Properties
Globularity: 0.0701153	Sterimol/B1: 2.03151	Sterimol/B2: 2.37493	Sterimol/B3: 4.90398
Sterimol/B4: 9.87793	Sterimol/L: 16.902

Surface and Volume Properties
Accessible surface: 649.37	Positive charged surface: 517.122	Negative charged surface: 132.248	Volume: 360.75
Hydrophobic surface: 529.38	Hydrophilic surface: 119.99

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.