MMsINC Database Search


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MMsINC code: MMs03002787

Type: Neutral
Formula: C₁₄H₁₈N₂O₃

SMILES:

Oc1ccccc1C(=O)NNC(=O)C1CCCCC1

InChI:

InChI=1/C14H18N2O3/c17-12-9-5-4-8-11(12)14(19)16-15-13(18)10-6-2-1-3-7-10/h4-5,8-10,17H,1-3,6-7H2,(H,15,18)(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8321 kcal/mol

Physical Properties
Molecular Weight: 262.309 g/mol	logS: -3.30807	SlogP: 1.7335	Reactive groups: 0

Topological Properties
Globularity: 0.0254722	Sterimol/B1: 2.51945	Sterimol/B2: 2.68228	Sterimol/B3: 3.33748
Sterimol/B4: 5.84049	Sterimol/L: 16.5016

Surface and Volume Properties
Accessible surface: 501.391	Positive charged surface: 327.024	Negative charged surface: 174.367	Volume: 252
Hydrophobic surface: 375.078	Hydrophilic surface: 126.313

Pharmacophoric Properties
Hydrogen bond donors: 3	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.