MMsINC Database Search


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MMsINC code: MMs00843281

Type: Neutral
Formula: C₁₉H₂₆N₂O₃

SMILES:

O1CCCC1CNC(=O)C1CC(=O)N(C1)CCc1ccc(cc1)C

InChI:

InChI=1/C19H26N2O3/c1-14-4-6-15(7-5-14)8-9-21-13-16(11-18(21)22)19(23)20-12-17-3-2-10-24-17/h4-7,16-17H,2-3,8-13H2,1H3,(H,20,23)/t16-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.1882 kcal/mol

Physical Properties
Molecular Weight: 330.428 g/mol	logS: -2.61524	SlogP: 1.68119	Reactive groups: 0

Topological Properties
Globularity: 0.0243026	Sterimol/B1: 3.29716	Sterimol/B2: 3.38178	Sterimol/B3: 3.54508
Sterimol/B4: 5.33307	Sterimol/L: 21.5014

Surface and Volume Properties
Accessible surface: 641.819	Positive charged surface: 456.709	Negative charged surface: 185.11	Volume: 336.25
Hydrophobic surface: 555.136	Hydrophilic surface: 86.683

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.