MMsINC Database Search


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MMsINC code: MMs02859686

Type: Neutral
Formula: C₁₅H₂₃NO₂

SMILES:

O(C(=O)C(N)c1ccccc1)CCCC(C)(C)C

InChI:

InChI=1/C15H23NO2/c1-15(2,3)10-7-11-18-14(17)13(16)12-8-5-4-6-9-12/h4-6,8-9,13H,7,10-11,16H2,1-3H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0717 kcal/mol

Physical Properties
Molecular Weight: 249.354 g/mol	logS: -4.04783	SlogP: 3.1514	Reactive groups: 0

Topological Properties
Globularity: 0.0807628	Sterimol/B1: 2.90608	Sterimol/B2: 3.49453	Sterimol/B3: 3.64625
Sterimol/B4: 6.27904	Sterimol/L: 14.8264

Surface and Volume Properties
Accessible surface: 529.804	Positive charged surface: 349.485	Negative charged surface: 180.32	Volume: 269.5
Hydrophobic surface: 393.454	Hydrophilic surface: 136.35

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.