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MMsINC code: MMs01971879

Type: Neutral
Formula: C₂₁H₂₄N₂O₅

SMILES:

o1cccc1\C=C/1\Oc2c(C\1=O)c(cc(O)c2CN1CCN(CC1)CCO)C

InChI:

InChI=1/C21H24N2O5/c1-14-11-17(25)16(13-23-6-4-22(5-7-23)8-9-24)21-19(14)20(26)18(28-21)12-15-3-2-10-27-15/h2-3,10-12,24-25H,4-9,13H2,1H3/b18-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.325 kcal/mol

Physical Properties
Molecular Weight: 384.432 g/mol	logS: -4.12767	SlogP: 2.28612	Reactive groups: 1

Topological Properties
Globularity: 0.167758	Sterimol/B1: 2.61153	Sterimol/B2: 3.98812	Sterimol/B3: 5.38907
Sterimol/B4: 9.3957	Sterimol/L: 14.6514

Surface and Volume Properties
Accessible surface: 638.955	Positive charged surface: 453.213	Negative charged surface: 185.742	Volume: 363.375
Hydrophobic surface: 504.267	Hydrophilic surface: 134.688

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

MMs01971880
IBS-ZINC06764473