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MMsINC code: MMs01956156

Type: Neutral
Formula: C₂₂H₂₃N₃O₂

SMILES:

o1nc(nc1-c1ccccc1C(=O)NC1CCCCC1)-c1ccccc1C

InChI:

InChI=1/C22H23N3O2/c1-15-9-5-6-12-17(15)20-24-22(27-25-20)19-14-8-7-13-18(19)21(26)23-16-10-3-2-4-11-16/h5-9,12-14,16H,2-4,10-11H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.119 kcal/mol

Physical Properties
Molecular Weight: 361.445 g/mol	logS: -8.12876	SlogP: 4.77452	Reactive groups: 0

Topological Properties
Globularity: 0.0728577	Sterimol/B1: 2.46023	Sterimol/B2: 2.74894	Sterimol/B3: 5.32986
Sterimol/B4: 9.85192	Sterimol/L: 16.5103

Surface and Volume Properties
Accessible surface: 646.155	Positive charged surface: 414.788	Negative charged surface: 231.367	Volume: 355
Hydrophobic surface: 596.54	Hydrophilic surface: 49.615

Pharmacophoric Properties
Hydrogen bond donors: 1	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.