MMsINC Database Search


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MMsINC code: MMs01140966

Type: Neutral
Formula: C₁₄H₁₈N₂O₂

SMILES:

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

InChI:

InChI=1/C14H18N2O2/c17-13-8-6-12(7-9-13)14(18)16-15-10-11-4-2-1-3-5-11/h6-11,17H,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)=59.2066 kcal/mol

Physical Properties
Molecular Weight: 246.31 g/mol	logS: -3.26282	SlogP: 2.6881	Reactive groups: 0

Topological Properties
Globularity: 0.0449519	Sterimol/B1: 2.54388	Sterimol/B2: 3.62181	Sterimol/B3: 3.62786
Sterimol/B4: 5.27095	Sterimol/L: 17.2015

Surface and Volume Properties
Accessible surface: 499.449	Positive charged surface: 335.409	Negative charged surface: 164.04	Volume: 249
Hydrophobic surface: 379.645	Hydrophilic surface: 119.804

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: no related molecules available.