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MMsINC code: MMs02797950

Type: Neutral
Formula: C₂₃H₂₃N₃O₂

SMILES:

O(c1ccc(Nc2ncc(cc2)C(=O)N2CCCCC2)cc1)c1ccccc1

InChI:

InChI=1/C23H23N3O2/c27-23(26-15-5-2-6-16-26)18-9-14-22(24-17-18)25-19-10-12-21(13-11-19)28-20-7-3-1-4-8-20/h1,3-4,7-14,17H,2,5-6,15-16H2,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.338 kcal/mol

Physical Properties
Molecular Weight: 373.456 g/mol	logS: -4.63532	SlogP: 5.2436	Reactive groups: 0

Topological Properties
Globularity: 0.0561165	Sterimol/B1: 2.68431	Sterimol/B2: 2.91518	Sterimol/B3: 5.71563
Sterimol/B4: 6.10779	Sterimol/L: 19.9979

Surface and Volume Properties
Accessible surface: 666.463	Positive charged surface: 438.934	Negative charged surface: 227.529	Volume: 368.75
Hydrophobic surface: 603.683	Hydrophilic surface: 62.78

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.