MMsINC Database Search


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MMsINC code: MMs03154312

Type: Neutral
Formula: C₂₂H₂₇N₃O₂

SMILES:

O(CC)c1ccc(cc1)-c1n(CCOC)c(nc1)NCc1ccc(cc1)C

InChI:

InChI=1/C22H27N3O2/c1-4-27-20-11-9-19(10-12-20)21-16-24-22(25(21)13-14-26-3)23-15-18-7-5-17(2)6-8-18/h5-12,16H,4,13-15H2,1-3H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5971 kcal/mol

Physical Properties
Molecular Weight: 365.477 g/mol	logS: -5.43854	SlogP: 5.04852	Reactive groups: 0

Topological Properties
Globularity: 0.030965	Sterimol/B1: 3.18332	Sterimol/B2: 4.09918	Sterimol/B3: 4.57197
Sterimol/B4: 6.68858	Sterimol/L: 21.9663

Surface and Volume Properties
Accessible surface: 701.796	Positive charged surface: 506.866	Negative charged surface: 194.931	Volume: 376.125
Hydrophobic surface: 627.578	Hydrophilic surface: 74.218

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.