MMsINC Database Search


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MMsINC code: MMs01253518

Type: Neutral
Formula: C₂₂H₂₅N₃O₂

SMILES:

O1CCN(CC1)c1ccccc1NC(=O)CCCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C22H25N3O2/c26-22(11-5-6-17-16-23-19-8-2-1-7-18(17)19)24-20-9-3-4-10-21(20)25-12-14-27-15-13-25/h1-4,7-10,16,23H,5-6,11-15H2,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.396 kcal/mol

Physical Properties
Molecular Weight: 363.461 g/mol	logS: -4.00882	SlogP: 3.96587	Reactive groups: 0

Topological Properties
Globularity: 0.0919224	Sterimol/B1: 2.27462	Sterimol/B2: 3.30762	Sterimol/B3: 6.19167
Sterimol/B4: 7.55393	Sterimol/L: 17.7882

Surface and Volume Properties
Accessible surface: 661.519	Positive charged surface: 457.376	Negative charged surface: 199.173	Volume: 367.5
Hydrophobic surface: 558.483	Hydrophilic surface: 103.036

Pharmacophoric Properties
Hydrogen bond donors: 2	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.