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MMsINC code: MMs01948463

Type: Neutral
Formula: C₂₃H₂₅N₃O₃

SMILES:

O1c2c(cccc2)C(=O)C(c2ccccc2)=C1NC(=O)CN1CCN(CC1)CC

InChI:

InChI=1/C23H25N3O3/c1-2-25-12-14-26(15-13-25)16-20(27)24-23-21(17-8-4-3-5-9-17)22(28)18-10-6-7-11-19(18)29-23/h3-11H,2,12-16H2,1H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.665 kcal/mol

Physical Properties
Molecular Weight: 391.471 g/mol	logS: -5.05844	SlogP: 2.3842	Reactive groups: 1

Topological Properties
Globularity: 0.0474124	Sterimol/B1: 2.5585	Sterimol/B2: 4.664	Sterimol/B3: 6.37654
Sterimol/B4: 7.81833	Sterimol/L: 16.9929

Surface and Volume Properties
Accessible surface: 680.997	Positive charged surface: 471.271	Negative charged surface: 209.726	Volume: 381.75
Hydrophobic surface: 600.276	Hydrophilic surface: 80.721

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

MMs01948464
IBS-ZINC05451715