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MMsINC code: MMs02465749

Type: Neutral
Formula: C₂₀H₂₂N₂O₄

SMILES:

O1c2c(C(=O)c3cc(O)ccc13)c(NCCN1CCCC1)ccc2CO

InChI:

InChI=1/C20H22N2O4/c23-12-13-3-5-16(21-7-10-22-8-1-2-9-22)18-19(25)15-11-14(24)4-6-17(15)26-20(13)18/h3-6,11,21,23-24H,1-2,7-10,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.2007 kcal/mol

Physical Properties
Molecular Weight: 354.406 g/mol	logS: -3.66244	SlogP: 2.9953	Reactive groups: 0

Topological Properties
Globularity: 0.0252436	Sterimol/B1: 3.07973	Sterimol/B2: 3.50412	Sterimol/B3: 4.07456
Sterimol/B4: 9.08198	Sterimol/L: 17.3534

Surface and Volume Properties
Accessible surface: 627.067	Positive charged surface: 455.68	Negative charged surface: 171.387	Volume: 333.5
Hydrophobic surface: 478.094	Hydrophilic surface: 148.973

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02465750
NCID-ZINC05487767