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MMsINC code: MMs01865386

Type: Neutral
Formula: C₂₃H₂₆N₂O₄

SMILES:

O\1c2c(ccc(O)c2CN2CCN(CC2)CCO)C(=O)/C/1=C/c1ccccc1C

InChI:

InChI=1/C23H26N2O4/c1-16-4-2-3-5-17(16)14-21-22(28)18-6-7-20(27)19(23(18)29-21)15-25-10-8-24(9-11-25)12-13-26/h2-7,14,26-27H,8-13,15H2,1H3/b21-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.62 kcal/mol

Physical Properties
Molecular Weight: 394.471 g/mol	logS: -4.3761	SlogP: 2.69312	Reactive groups: 1

Topological Properties
Globularity: 0.173201	Sterimol/B1: 2.89705	Sterimol/B2: 5.04748	Sterimol/B3: 5.26556
Sterimol/B4: 8.48888	Sterimol/L: 13.8267

Surface and Volume Properties
Accessible surface: 646.872	Positive charged surface: 451.636	Negative charged surface: 195.235	Volume: 384.875
Hydrophobic surface: 506.757	Hydrophilic surface: 140.115

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs01865387
IBS-ZINC02440831