MMsINC Database Search


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MMsINC code: MMs01179964

Type: Neutral
Formula: C₁₉H₂₂N₂O₃

SMILES:

O1CCCOc2c1cc(cc2)C(=O)N(Cc1ccncc1)C(C)C

InChI:

InChI=1/C19H22N2O3/c1-14(2)21(13-15-6-8-20-9-7-15)19(22)16-4-5-17-18(12-16)24-11-3-10-23-17/h4-9,12,14H,3,10-11,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=274.292 kcal/mol

Physical Properties
Molecular Weight: 326.396 g/mol	logS: -3.04057	SlogP: 3.5601	Reactive groups: 0

Topological Properties
Globularity: 0.131009	Sterimol/B1: 2.32188	Sterimol/B2: 3.51121	Sterimol/B3: 5.01542
Sterimol/B4: 8.48249	Sterimol/L: 14.774

Surface and Volume Properties
Accessible surface: 544.908	Positive charged surface: 406.605	Negative charged surface: 138.303	Volume: 315.75
Hydrophobic surface: 442.312	Hydrophilic surface: 102.596

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.