MMsINC Database Search


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MMsINC code: MMs00178087

Type: Neutral
Formula: C₁₆H₁₈N₂O₂

SMILES:

o1nc(cc1-c1ccccc1)C(=O)N1CCCCC1C

InChI:

InChI=1/C16H18N2O2/c1-12-7-5-6-10-18(12)16(19)14-11-15(20-17-14)13-8-3-2-4-9-13/h2-4,8-9,11-12H,5-7,10H2,1H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.948 kcal/mol

Physical Properties
Molecular Weight: 270.332 g/mol	logS: -3.70083	SlogP: 3.3562	Reactive groups: 0

Topological Properties
Globularity: 0.0276364	Sterimol/B1: 1.969	Sterimol/B2: 2.7134	Sterimol/B3: 3.36301
Sterimol/B4: 6.76234	Sterimol/L: 16.1149

Surface and Volume Properties
Accessible surface: 506.472	Positive charged surface: 329.045	Negative charged surface: 177.427	Volume: 266.5
Hydrophobic surface: 447.539	Hydrophilic surface: 58.933

Pharmacophoric Properties
Hydrogen bond donors: 0	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.