MMsINC Database Search


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MMsINC code: MMs00851506

Type: Neutral
Formula: C₁₆H₁₈N₂O₂

SMILES:

o1nc(c2CCCCc12)C(=O)NC(C)c1ccccc1

InChI:

InChI=1/C16H18N2O2/c1-11(12-7-3-2-4-8-12)17-16(19)15-13-9-5-6-10-14(13)20-18-15/h2-4,7-8,11H,5-6,9-10H2,1H3,(H,17,19)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.7626 kcal/mol

Physical Properties
Molecular Weight: 270.332 g/mol	logS: -3.5142	SlogP: 3.13984	Reactive groups: 0

Topological Properties
Globularity: 0.0595389	Sterimol/B1: 2.17858	Sterimol/B2: 2.24434	Sterimol/B3: 5.06094
Sterimol/B4: 5.82458	Sterimol/L: 16.1641

Surface and Volume Properties
Accessible surface: 516.233	Positive charged surface: 326.547	Negative charged surface: 189.685	Volume: 268.625
Hydrophobic surface: 435.154	Hydrophilic surface: 81.079

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.