MMsINC Database Search


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MMsINC code: MMs02227520

Type: Neutral
Formula: C₂₃H₂₅NO₄

SMILES:

O1c2c(cccc2CC(OCCN(CC)CC)=O)C(=O)C=C1c1ccccc1

InChI:

InChI=1/C23H25NO4/c1-3-24(4-2)13-14-27-22(26)15-18-11-8-12-19-20(25)16-21(28-23(18)19)17-9-6-5-7-10-17/h5-12,16H,3-4,13-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.123 kcal/mol

Physical Properties
Molecular Weight: 379.456 g/mol	logS: -5.544	SlogP: 3.73027	Reactive groups: 1

Topological Properties
Globularity: 0.0880598	Sterimol/B1: 2.21153	Sterimol/B2: 5.95402	Sterimol/B3: 6.68222
Sterimol/B4: 6.882	Sterimol/L: 15.6546

Surface and Volume Properties
Accessible surface: 661.467	Positive charged surface: 413.075	Negative charged surface: 248.392	Volume: 376.875
Hydrophobic surface: 546.417	Hydrophilic surface: 115.05

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

MMs02227521
NCID-ZINC01566133