MMsINC Database Search


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MMsINC code: MMs02044018

Type: Neutral
Formula: C₂₃H₂₆N₂O₄

SMILES:

O\1c2c(ccc(O)c2CN2CCN(CC2)C)C(=O)/C/1=C/c1ccc(OCC)cc1

InChI:

InChI=1/C23H26N2O4/c1-3-28-17-6-4-16(5-7-17)14-21-22(27)18-8-9-20(26)19(23(18)29-21)15-25-12-10-24(2)11-13-25/h4-9,14,26H,3,10-13,15H2,1-2H3/b21-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.074 kcal/mol

Physical Properties
Molecular Weight: 394.471 g/mol	logS: -4.48231	SlogP: 3.4209	Reactive groups: 1

Topological Properties
Globularity: 0.109139	Sterimol/B1: 3.05669	Sterimol/B2: 5.02594	Sterimol/B3: 5.45178
Sterimol/B4: 8.11668	Sterimol/L: 16.9193

Surface and Volume Properties
Accessible surface: 676.235	Positive charged surface: 486.603	Negative charged surface: 189.632	Volume: 386.625
Hydrophobic surface: 549.622	Hydrophilic surface: 126.613

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs02044019
IFLAB-ZINC04339790