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MMsINC code: MMs02656243

Type: Neutral
Formula: C₂₀H₂₅N₃O₂

SMILES:

O1CCc2cc(ccc12)C(=O)N(CC1CCCCC1)Cc1[nH]cnc1

InChI:

InChI=1/C20H25N3O2/c24-20(17-6-7-19-16(10-17)8-9-25-19)23(13-18-11-21-14-22-18)12-15-4-2-1-3-5-15/h6-7,10-11,14-15H,1-5,8-9,12-13H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.4793 kcal/mol

Physical Properties
Molecular Weight: 339.439 g/mol	logS: -4.35868	SlogP: 3.83367	Reactive groups: 0

Topological Properties
Globularity: 0.107559	Sterimol/B1: 2.79272	Sterimol/B2: 3.26042	Sterimol/B3: 3.88177
Sterimol/B4: 10.1175	Sterimol/L: 14.3384

Surface and Volume Properties
Accessible surface: 577.35	Positive charged surface: 434.755	Negative charged surface: 142.595	Volume: 336
Hydrophobic surface: 493.495	Hydrophilic surface: 83.855

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs02656244
PUBCHEM-ZINC00329728