MMsINC Database Search


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MMsINC code: MMs02665389

Type: Neutral
Formula: C₁₄H₁₈N₂O₂

SMILES:

Oc1ccc(cc1)\C=N\NC(=O)C1CCCCC1

InChI:

InChI=1/C14H18N2O2/c17-13-8-6-11(7-9-13)10-15-16-14(18)12-4-2-1-3-5-12/h6-10,12,17H,1-5H2,(H,16,18)/b15-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9344 kcal/mol

Physical Properties
Molecular Weight: 246.31 g/mol	logS: -3.26282	SlogP: 2.4226	Reactive groups: 0

Topological Properties
Globularity: 0.0239053	Sterimol/B1: 2.51096	Sterimol/B2: 2.77553	Sterimol/B3: 3.25484
Sterimol/B4: 5.15483	Sterimol/L: 17.0796

Surface and Volume Properties
Accessible surface: 496.002	Positive charged surface: 340.625	Negative charged surface: 155.377	Volume: 249.75
Hydrophobic surface: 374.991	Hydrophilic surface: 121.011

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs02665390
PUBCHEM-ZINC00370585