MMsINC Database Search


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MMsINC code: MMs01610028

Type: Neutral
Formula: C₂₂H₂₅N₃O₂

SMILES:

O(C)c1ccc(N2CCN(CC2)C(=O)CCc2c3c([nH]c2)cccc3)cc1

InChI:

InChI=1/C22H25N3O2/c1-27-19-9-7-18(8-10-19)24-12-14-25(15-13-24)22(26)11-6-17-16-23-21-5-3-2-4-20(17)21/h2-5,7-10,16,23H,6,11-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.686 kcal/mol

Physical Properties
Molecular Weight: 363.461 g/mol	logS: -3.57928	SlogP: 3.45787	Reactive groups: 0

Topological Properties
Globularity: 0.0620559	Sterimol/B1: 2.75275	Sterimol/B2: 3.69181	Sterimol/B3: 4.80635
Sterimol/B4: 7.02126	Sterimol/L: 19.4613

Surface and Volume Properties
Accessible surface: 661.428	Positive charged surface: 459.412	Negative charged surface: 196.632	Volume: 363.5
Hydrophobic surface: 560.538	Hydrophilic surface: 100.89

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.