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MMsINC code: MMs00917329

Type: Neutral
Formula: C₂₁H₂₃N₃O₂

SMILES:

O(C)c1ccc(Nc2ncc(c3c2cccc3)C(=O)NCCCC)cc1

InChI:

InChI=1/C21H23N3O2/c1-3-4-13-22-21(25)19-14-23-20(18-8-6-5-7-17(18)19)24-15-9-11-16(26-2)12-10-15/h5-12,14H,3-4,13H2,1-2H3,(H,22,25)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.301 kcal/mol

Physical Properties
Molecular Weight: 349.434 g/mol	logS: -5.17691	SlogP: 4.5169	Reactive groups: 0

Topological Properties
Globularity: 0.0204557	Sterimol/B1: 2.80573	Sterimol/B2: 3.21672	Sterimol/B3: 3.78796
Sterimol/B4: 10.5332	Sterimol/L: 17.5831

Surface and Volume Properties
Accessible surface: 646.773	Positive charged surface: 447.492	Negative charged surface: 187.099	Volume: 350
Hydrophobic surface: 558.895	Hydrophilic surface: 87.878

Pharmacophoric Properties
Hydrogen bond donors: 2	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.