MMsINC Database Search


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MMsINC code: MMs00973560

Type: Neutral
Formula: C₂₂H₂₅N₃O₂

SMILES:

o1nc(nc1CN(C(=O)c1ccc(cc1C)C)C(C)C)-c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.38 kcal/mol

Physical Properties
Molecular Weight: 363.461 g/mol	logS: -7.06795	SlogP: 4.97906	Reactive groups: 0

Topological Properties
Globularity: 0.133464	Sterimol/B1: 4.08758	Sterimol/B2: 4.22543	Sterimol/B3: 4.3982
Sterimol/B4: 7.81878	Sterimol/L: 16.2252

Surface and Volume Properties
Accessible surface: 620.189	Positive charged surface: 376.947	Negative charged surface: 243.242	Volume: 371
Hydrophobic surface: 524.706	Hydrophilic surface: 95.483

Pharmacophoric Properties
Hydrogen bond donors: 0	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.