MMsINC Database Search


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MMsINC code: MMs00882380

Type: Neutral
Formula: C₂₂H₂₅N₃O₂

SMILES:

O(C)c1cc(ccc1OC)-c1nc(NC2CCCCC2)c2c(n1)cccc2

InChI:

InChI=1/C22H25N3O2/c1-26-19-13-12-15(14-20(19)27-2)21-24-18-11-7-6-10-17(18)22(25-21)23-16-8-4-3-5-9-16/h6-7,10-14,16H,3-5,8-9H2,1-2H3,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.8191 kcal/mol

Physical Properties
Molecular Weight: 363.461 g/mol	logS: -6.4997	SlogP: 5.0586	Reactive groups: 0

Topological Properties
Globularity: 0.0422425	Sterimol/B1: 2.08638	Sterimol/B2: 3.22893	Sterimol/B3: 3.75907
Sterimol/B4: 12.0664	Sterimol/L: 15.3576

Surface and Volume Properties
Accessible surface: 653.508	Positive charged surface: 469.052	Negative charged surface: 173.385	Volume: 364.25
Hydrophobic surface: 599.371	Hydrophilic surface: 54.137

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.