MMsINC Database Search


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MMsINC code: MMs00595943

Type: Neutral
Formula: C₂₂H₂₃N₃O

SMILES:

O(C)c1ccc(cc1)-c1nc(nc(c1)-c1ccc(cc1)C)N1CCCC1

InChI:

InChI=1/C22H23N3O/c1-16-5-7-17(8-6-16)20-15-21(18-9-11-19(26-2)12-10-18)24-22(23-20)25-13-3-4-14-25/h5-12,15H,3-4,13-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.61 kcal/mol

Physical Properties
Molecular Weight: 345.446 g/mol	logS: -6.68393	SlogP: 4.72782	Reactive groups: 0

Topological Properties
Globularity: 0.0235631	Sterimol/B1: 2.48662	Sterimol/B2: 2.99677	Sterimol/B3: 3.33162
Sterimol/B4: 10.7568	Sterimol/L: 17.1943

Surface and Volume Properties
Accessible surface: 638.424	Positive charged surface: 420.394	Negative charged surface: 207.41	Volume: 353.875
Hydrophobic surface: 582.288	Hydrophilic surface: 56.136

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.