MMsINC Database Search


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MMsINC code: MMs02947681

Type: Neutral
Formula: C₁₆H₂₂N₂O₂

SMILES:

O=C(N1CCCCCC1)CNC(=O)Cc1ccccc1

InChI:

InChI=1/C16H22N2O2/c19-15(12-14-8-4-3-5-9-14)17-13-16(20)18-10-6-1-2-7-11-18/h3-5,8-9H,1-2,6-7,10-13H2,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8421 kcal/mol

Physical Properties
Molecular Weight: 274.364 g/mol	logS: -2.61498	SlogP: 1.74787	Reactive groups: 0

Topological Properties
Globularity: 0.0680057	Sterimol/B1: 3.20772	Sterimol/B2: 3.7294	Sterimol/B3: 3.82065
Sterimol/B4: 4.89317	Sterimol/L: 16.6154

Surface and Volume Properties
Accessible surface: 539.91	Positive charged surface: 377.652	Negative charged surface: 162.259	Volume: 281.75
Hydrophobic surface: 464.781	Hydrophilic surface: 75.129

Pharmacophoric Properties
Hydrogen bond donors: 1	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.