MMsINC Database Search


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MMsINC code: MMs00611205

Type: Neutral
Formula: C₁₇H₂₇NO₂

SMILES:

O(CC)c1ccccc1C(=O)N(C(CC)C)C(CC)C

InChI:

InChI=1/C17H27NO2/c1-6-13(4)18(14(5)7-2)17(19)15-11-9-10-12-16(15)20-8-3/h9-14H,6-8H2,1-5H3/t13-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=377.003 kcal/mol

Physical Properties
Molecular Weight: 277.408 g/mol	logS: -3.51499	SlogP: 4.1245	Reactive groups: 0

Topological Properties
Globularity: 0.223766	Sterimol/B1: 2.34599	Sterimol/B2: 4.04491	Sterimol/B3: 5.92593
Sterimol/B4: 6.18843	Sterimol/L: 12.5902

Surface and Volume Properties
Accessible surface: 520.652	Positive charged surface: 359.33	Negative charged surface: 161.321	Volume: 294.75
Hydrophobic surface: 404.745	Hydrophilic surface: 115.907

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.