MMsINC Database Search


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MMsINC code: MMs01181089

Type: Neutral
Formula: C₁₉H₂₂N₂O₃

SMILES:

O1CCOc2c1cc(cc2)C(=O)N(Cc1ccncc1)CC(C)C

InChI:

InChI=1/C19H22N2O3/c1-14(2)12-21(13-15-5-7-20-8-6-15)19(22)16-3-4-17-18(11-16)24-10-9-23-17/h3-8,11,14H,9-10,12-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.067 kcal/mol

Physical Properties
Molecular Weight: 326.396 g/mol	logS: -2.91513	SlogP: 3.4176	Reactive groups: 0

Topological Properties
Globularity: 0.0907155	Sterimol/B1: 2.47253	Sterimol/B2: 3.31364	Sterimol/B3: 4.52364
Sterimol/B4: 9.7012	Sterimol/L: 14.923

Surface and Volume Properties
Accessible surface: 561.231	Positive charged surface: 404.931	Negative charged surface: 156.3	Volume: 318.625
Hydrophobic surface: 459.01	Hydrophilic surface: 102.221

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.