MMsINC Database Search


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MMsINC code: MMs01544190

Type: Neutral
Formula: C₂₀H₂₄N₂O₅

SMILES:

O(C(=O)c1ccc(N(C)C)cc1)C(C(=O)c1[nH]c(C)c(C(OC)=O)c1C)C

InChI:

InChI=1/C20H24N2O5/c1-11-16(20(25)26-6)12(2)21-17(11)18(23)13(3)27-19(24)14-7-9-15(10-8-14)22(4)5/h7-10,13,21H,1-6H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.578 kcal/mol

Physical Properties
Molecular Weight: 372.421 g/mol	logS: -3.57221	SlogP: 2.91234	Reactive groups: 0

Topological Properties
Globularity: 0.0260345	Sterimol/B1: 1.969	Sterimol/B2: 3.52381	Sterimol/B3: 4.27352
Sterimol/B4: 7.06615	Sterimol/L: 20.9605

Surface and Volume Properties
Accessible surface: 681.295	Positive charged surface: 465.884	Negative charged surface: 215.411	Volume: 361.375
Hydrophobic surface: 551.392	Hydrophilic surface: 129.903

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.