MMsINC Database Search


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MMsINC code: MMs02619645

Type: Neutral
Formula: C₂₂H₂₅N₃O₃

SMILES:

O(CC)c1cc2C=C(CN(C(=O)c3ccncc3)C(C)(C)C)C(=O)Nc2cc1

InChI:

InChI=1/C22H25N3O3/c1-5-28-18-6-7-19-16(13-18)12-17(20(26)24-19)14-25(22(2,3)4)21(27)15-8-10-23-11-9-15/h6-13H,5,14H2,1-4H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=289.444 kcal/mol

Physical Properties
Molecular Weight: 379.46 g/mol	logS: -4.16034	SlogP: 3.7567	Reactive groups: 0

Topological Properties
Globularity: 0.146682	Sterimol/B1: 3.75334	Sterimol/B2: 4.40139	Sterimol/B3: 5.92778
Sterimol/B4: 6.10737	Sterimol/L: 16.5391

Surface and Volume Properties
Accessible surface: 612.09	Positive charged surface: 413.062	Negative charged surface: 199.028	Volume: 363.875
Hydrophobic surface: 438.067	Hydrophilic surface: 174.023

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.