MMsINC Database Search


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MMsINC code: MMs01265753

Type: Neutral
Formula: C₁₇H₂₆N₂O₂

SMILES:

O1CCCC1CNCC(=O)N(Cc1ccccc1)C(C)C

InChI:

InChI=1/C17H26N2O2/c1-14(2)19(13-15-7-4-3-5-8-15)17(20)12-18-11-16-9-6-10-21-16/h3-5,7-8,14,16,18H,6,9-13H2,1-2H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.5123 kcal/mol

Physical Properties
Molecular Weight: 290.407 g/mol	logS: -2.5414	SlogP: 2.4586	Reactive groups: 0

Topological Properties
Globularity: 0.0722914	Sterimol/B1: 2.23431	Sterimol/B2: 3.78512	Sterimol/B3: 5.03998
Sterimol/B4: 7.35419	Sterimol/L: 16.6328

Surface and Volume Properties
Accessible surface: 567.937	Positive charged surface: 413.65	Negative charged surface: 154.287	Volume: 309
Hydrophobic surface: 481.447	Hydrophilic surface: 86.49

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

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.