MMsINC Database Search


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MMsINC code: MMs01142546

Type: Neutral
Formula: C₁₅H₂₂N₂O₃

SMILES:

o1cc(cc1)C(=O)N1CCCCC1C(=O)NCCCC

InChI:

InChI=1/C15H22N2O3/c1-2-3-8-16-14(18)13-6-4-5-9-17(13)15(19)12-7-10-20-11-12/h7,10-11,13H,2-6,8-9H2,1H3,(H,16,18)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.0528 kcal/mol

Physical Properties
Molecular Weight: 278.352 g/mol	logS: -2.99459	SlogP: 2.1906	Reactive groups: 0

Topological Properties
Globularity: 0.0507047	Sterimol/B1: 2.9071	Sterimol/B2: 3.88762	Sterimol/B3: 5.85899
Sterimol/B4: 5.86037	Sterimol/L: 15.2184

Surface and Volume Properties
Accessible surface: 532.238	Positive charged surface: 358.458	Negative charged surface: 173.78	Volume: 278.875
Hydrophobic surface: 442.99	Hydrophilic surface: 89.248

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.