MMsINC Database Search


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MMsINC code: MMs00781875

Type: Neutral
Formula: C₁₆H₂₂N₂O₂

SMILES:

O=C(N1CCCCC1C)c1ccc(NC(=O)CC)cc1

InChI:

InChI=1/C16H22N2O2/c1-3-15(19)17-14-9-7-13(8-10-14)16(20)18-11-5-4-6-12(18)2/h7-10,12H,3-6,11H2,1-2H3,(H,17,19)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.839 kcal/mol

Physical Properties
Molecular Weight: 274.364 g/mol	logS: -2.9176	SlogP: 3.0497	Reactive groups: 0

Topological Properties
Globularity: 0.0406215	Sterimol/B1: 2.96147	Sterimol/B2: 3.02248	Sterimol/B3: 3.13625
Sterimol/B4: 6.00894	Sterimol/L: 16.1418

Surface and Volume Properties
Accessible surface: 525.393	Positive charged surface: 373.455	Negative charged surface: 151.938	Volume: 277.5
Hydrophobic surface: 423.136	Hydrophilic surface: 102.257

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.