MMsINC Database Search


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MMsINC code: MMs01632794

Type: Neutral
Formula: C₂₃H₂₅N₃O₃

SMILES:

O(C(=O)CCc1c2c([nH]c1)cccc2)CC(=O)N1CCN(CC1)c1ccccc1

InChI:

InChI=1/C23H25N3O3/c27-22(26-14-12-25(13-15-26)19-6-2-1-3-7-19)17-29-23(28)11-10-18-16-24-21-9-5-4-8-20(18)21/h1-9,16,24H,10-15,17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.814 kcal/mol

Physical Properties
Molecular Weight: 391.471 g/mol	logS: -3.93707	SlogP: 2.99247	Reactive groups: 1

Topological Properties
Globularity: 0.0414239	Sterimol/B1: 3.32909	Sterimol/B2: 3.54925	Sterimol/B3: 5.05973
Sterimol/B4: 6.08616	Sterimol/L: 22.0737

Surface and Volume Properties
Accessible surface: 701.856	Positive charged surface: 447.45	Negative charged surface: 249.865	Volume: 384.75
Hydrophobic surface: 570.19	Hydrophilic surface: 131.666

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.