MMsINC Database Search


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MMsINC code: MMs01667596

Type: Neutral
Formula: C₁₆H₂₂N₂O₂

SMILES:

O=C(NCCC(=O)N1CCC(CC1)C)c1ccccc1

InChI:

InChI=1/C16H22N2O2/c1-13-8-11-18(12-9-13)15(19)7-10-17-16(20)14-5-3-2-4-6-14/h2-6,13H,7-12H2,1H3,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.4726 kcal/mol

Physical Properties
Molecular Weight: 274.364 g/mol	logS: -2.74888	SlogP: 2.065	Reactive groups: 0

Topological Properties
Globularity: 0.0275149	Sterimol/B1: 2.5124	Sterimol/B2: 3.11322	Sterimol/B3: 4.29272
Sterimol/B4: 5.49084	Sterimol/L: 18.0275

Surface and Volume Properties
Accessible surface: 553.857	Positive charged surface: 381.31	Negative charged surface: 172.547	Volume: 282.75
Hydrophobic surface: 455.541	Hydrophilic surface: 98.316

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.