MMsINC Database Search


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MMsINC code: MMs02846579

Type: Neutral
Formula: C₁₅H₂₃NO₂

SMILES:

O(Cc1ncccc1)C(=O)C(CCCC)(CC)C

InChI:

InChI=1/C15H23NO2/c1-4-6-10-15(3,5-2)14(17)18-12-13-9-7-8-11-16-13/h7-9,11H,4-6,10,12H2,1-3H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9053 kcal/mol

Physical Properties
Molecular Weight: 249.354 g/mol	logS: -3.33494	SlogP: 3.9977	Reactive groups: 0

Topological Properties
Globularity: 0.0825831	Sterimol/B1: 3.52248	Sterimol/B2: 3.57063	Sterimol/B3: 4.13212
Sterimol/B4: 4.93785	Sterimol/L: 17.0766

Surface and Volume Properties
Accessible surface: 513.292	Positive charged surface: 352.418	Negative charged surface: 160.874	Volume: 269.125
Hydrophobic surface: 413.198	Hydrophilic surface: 100.094

Pharmacophoric Properties
Hydrogen bond donors: 0	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.