MMsINC Database Search


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MMsINC code: MMs03238750

Type: Neutral
Formula: C₁₄H₁₈N₂O₂

SMILES:

Oc1ccccc1C(=O)N\N=C\1/CCCC/1CC

InChI:

InChI=1/C14H18N2O2/c1-2-10-6-5-8-12(10)15-16-14(18)11-7-3-4-9-13(11)17/h3-4,7,9-10,17H,2,5-6,8H2,1H3,(H,16,18)/b15-12+/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.3135 kcal/mol

Physical Properties
Molecular Weight: 246.31 g/mol	logS: -2.74031	SlogP: 2.6881	Reactive groups: 0

Topological Properties
Globularity: 0.0327571	Sterimol/B1: 2.26657	Sterimol/B2: 2.83162	Sterimol/B3: 3.23213
Sterimol/B4: 7.17641	Sterimol/L: 14.4047

Surface and Volume Properties
Accessible surface: 490.376	Positive charged surface: 326.405	Negative charged surface: 163.971	Volume: 248.25
Hydrophobic surface: 380.674	Hydrophilic surface: 109.702

Pharmacophoric Properties
Hydrogen bond donors: 2	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.