MMsINC Database Search


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MMsINC code: MMs00273374

Type: Neutral
Formula: C₁₆H₂₂N₂O₂

SMILES:

O=C(NC1CCCCC1)C(=O)Nc1cc(C)c(cc1)C

InChI:

InChI=1/C16H22N2O2/c1-11-8-9-14(10-12(11)2)18-16(20)15(19)17-13-6-4-3-5-7-13/h8-10,13H,3-7H2,1-2H3,(H,17,19)(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.8352 kcal/mol

Physical Properties
Molecular Weight: 274.364 g/mol	logS: -4.17852	SlogP: 2.69084	Reactive groups: 0

Topological Properties
Globularity: 0.0412274	Sterimol/B1: 3.63156	Sterimol/B2: 3.98161	Sterimol/B3: 4.04067
Sterimol/B4: 4.58705	Sterimol/L: 17.6298

Surface and Volume Properties
Accessible surface: 548.825	Positive charged surface: 373.429	Negative charged surface: 175.396	Volume: 280.75
Hydrophobic surface: 457.342	Hydrophilic surface: 91.483

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.