MMsINC Database Search


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MMsINC code: MMs01182231

Type: Neutral
Formula: C₂₀H₂₆N₂O₅

SMILES:

O1CC(N(C(=O)c2ccccc2C)C12CCN(CC2)C(=O)C(C)C)C(O)=O

InChI:

InChI=1/C20H26N2O5/c1-13(2)17(23)21-10-8-20(9-11-21)22(16(12-27-20)19(25)26)18(24)15-7-5-4-6-14(15)3/h4-7,13,16H,8-12H2,1-3H3,(H,25,26)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=196.912 kcal/mol

Physical Properties
Molecular Weight: 374.437 g/mol	logS: -3.27208	SlogP: 1.89532	Reactive groups: 0

Topological Properties
Globularity: 0.170227	Sterimol/B1: 2.29666	Sterimol/B2: 2.80248	Sterimol/B3: 6.04627
Sterimol/B4: 7.70586	Sterimol/L: 14.7041

Surface and Volume Properties
Accessible surface: 577.449	Positive charged surface: 391.686	Negative charged surface: 185.763	Volume: 348.75
Hydrophobic surface: 442.721	Hydrophilic surface: 134.728

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01182232
COMGENEX-ZINC06687774