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MMsINC code: MMs01961637

Type: Neutral
Formula: C₂₁H₂₄N₂O₄

SMILES:

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

InChI:

InChI=1/C21H24N2O4/c1-3-22-6-8-23(9-7-22)13-16-17(24)11-14(2)19-20(25)18(27-21(16)19)12-15-5-4-10-26-15/h4-5,10-12,24H,3,6-9,13H2,1-2H3/b18-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.696 kcal/mol

Physical Properties
Molecular Weight: 368.433 g/mol	logS: -4.65742	SlogP: 3.31372	Reactive groups: 1

Topological Properties
Globularity: 0.115613	Sterimol/B1: 2.22979	Sterimol/B2: 5.32564	Sterimol/B3: 6.85735
Sterimol/B4: 6.97208	Sterimol/L: 15.3602

Surface and Volume Properties
Accessible surface: 626.842	Positive charged surface: 438.977	Negative charged surface: 187.865	Volume: 355.25
Hydrophobic surface: 522.455	Hydrophilic surface: 104.387

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs01961638
IBS-ZINC06661196