MMsINC Database Search


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MMsINC code: MMs02866727

Type: Neutral
Formula: C₁₅H₂₂N₂O₂

SMILES:

O=C(Nc1ccc(NC(=O)CC)cc1)CCCCC

InChI:

InChI=1/C15H22N2O2/c1-3-5-6-7-15(19)17-13-10-8-12(9-11-13)16-14(18)4-2/h8-11H,3-7H2,1-2H3,(H,16,18)(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.1878 kcal/mol

Physical Properties
Molecular Weight: 262.353 g/mol	logS: -3.75298	SlogP: 3.5539	Reactive groups: 0

Topological Properties
Globularity: 0.0331625	Sterimol/B1: 3.11286	Sterimol/B2: 3.13702	Sterimol/B3: 3.9144
Sterimol/B4: 4.49021	Sterimol/L: 20.0863

Surface and Volume Properties
Accessible surface: 561.04	Positive charged surface: 401.511	Negative charged surface: 159.53	Volume: 276.625
Hydrophobic surface: 429.389	Hydrophilic surface: 131.651

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.