MMsINC Database Search


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MMsINC code: MMs01066087

Type: Neutral
Formula: C₂₂H₂₃N₃O

SMILES:

O=C(Nc1ccc(cc1C)C)N1CCC(=CC1)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C22H23N3O/c1-15-7-8-20(16(2)13-15)24-22(26)25-11-9-17(10-12-25)19-14-23-21-6-4-3-5-18(19)21/h3-9,13-14,23H,10-12H2,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9901 kcal/mol

Physical Properties
Molecular Weight: 345.446 g/mol	logS: -4.56056	SlogP: 5.10594	Reactive groups: 0

Topological Properties
Globularity: 0.0848171	Sterimol/B1: 3.12851	Sterimol/B2: 4.12853	Sterimol/B3: 5.41495
Sterimol/B4: 6.16296	Sterimol/L: 18.6859

Surface and Volume Properties
Accessible surface: 637.977	Positive charged surface: 406.606	Negative charged surface: 228.057	Volume: 350.625
Hydrophobic surface: 550.587	Hydrophilic surface: 87.39

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.