MMsINC Database Search


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MMsINC code: MMs02705371

Type: Neutral
Formula: C₂₂H₂₅N₃O

SMILES:

O=C(Nc1ccc(cc1)Cc1c(n(nc1C)C)C)c1cc(C)c(cc1)C

InChI:

InChI=1/C22H25N3O/c1-14-6-9-19(12-15(14)2)22(26)23-20-10-7-18(8-11-20)13-21-16(3)24-25(5)17(21)4/h6-12H,13H2,1-5H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.332 kcal/mol

Physical Properties
Molecular Weight: 347.462 g/mol	logS: -5.06247	SlogP: 4.85605	Reactive groups: 0

Topological Properties
Globularity: 0.0513102	Sterimol/B1: 3.61352	Sterimol/B2: 4.27739	Sterimol/B3: 4.74176
Sterimol/B4: 5.07145	Sterimol/L: 19.1527

Surface and Volume Properties
Accessible surface: 646.351	Positive charged surface: 410.074	Negative charged surface: 236.277	Volume: 360.875
Hydrophobic surface: 584.649	Hydrophilic surface: 61.702

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.