MMsINC Database Search


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MMsINC code: MMs01131467

Type: Neutral
Formula: C₂₂H₂₅N₃O₃

SMILES:

O(C)c1cc(ccc1)-c1nn(-c2cc(ccc2C)C)c(c1)C(=O)NCCOC

InChI:

InChI=1/C22H25N3O3/c1-15-8-9-16(2)20(12-15)25-21(22(26)23-10-11-27-3)14-19(24-25)17-6-5-7-18(13-17)28-4/h5-9,12-14H,10-11H2,1-4H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.0126 kcal/mol

Physical Properties
Molecular Weight: 379.46 g/mol	logS: -5.06043	SlogP: 3.54094	Reactive groups: 0

Topological Properties
Globularity: 0.0819727	Sterimol/B1: 2.35978	Sterimol/B2: 3.14447	Sterimol/B3: 6.35339
Sterimol/B4: 11.3959	Sterimol/L: 16.5798

Surface and Volume Properties
Accessible surface: 698.78	Positive charged surface: 494.337	Negative charged surface: 204.442	Volume: 377.5
Hydrophobic surface: 642.873	Hydrophilic surface: 55.907

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.