MMsINC Database Search


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MMsINC code: MMs03047220

Type: Neutral
Formula: C₂₂H₂₅N₃O₂

SMILES:

O(Cc1ccccc1)c1ccc(-n2nc(c3CCCCNc23)COC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=169.691 kcal/mol

Physical Properties
Molecular Weight: 363.461 g/mol	logS: -4.32132	SlogP: 4.87867	Reactive groups: 0

Topological Properties
Globularity: 0.0383114	Sterimol/B1: 2.39816	Sterimol/B2: 2.52204	Sterimol/B3: 4.16197
Sterimol/B4: 9.03868	Sterimol/L: 20.1997

Surface and Volume Properties
Accessible surface: 675.273	Positive charged surface: 465.713	Negative charged surface: 209.559	Volume: 364.875
Hydrophobic surface: 614.317	Hydrophilic surface: 60.956

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