MMsINC Database Search


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MMsINC code: MMs00362515

Type: Neutral
Formula: C₁₆H₂₀N₂O₂

SMILES:

O=C1N(C(=O)CC1NC1CCCCC1)c1ccccc1

InChI:

InChI=1/C16H20N2O2/c19-15-11-14(17-12-7-3-1-4-8-12)16(20)18(15)13-9-5-2-6-10-13/h2,5-6,9-10,12,14,17H,1,3-4,7-8,11H2/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.6918 kcal/mol

Physical Properties
Molecular Weight: 272.348 g/mol	logS: -3.13713	SlogP: 2.2408	Reactive groups: 0

Topological Properties
Globularity: 0.0746165	Sterimol/B1: 3.304	Sterimol/B2: 3.67711	Sterimol/B3: 3.84165
Sterimol/B4: 4.85039	Sterimol/L: 16.4921

Surface and Volume Properties
Accessible surface: 515.618	Positive charged surface: 332.016	Negative charged surface: 183.602	Volume: 270.125
Hydrophobic surface: 430.764	Hydrophilic surface: 84.854

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.