MMsINC Database Search


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MMsINC code: MMs00733282

Type: Neutral
Formula: C₁₆H₁₈N₂O₂

SMILES:

O(CCCC)c1ccc(cc1)C(=O)Nc1ccncc1

InChI:

InChI=1/C16H18N2O2/c1-2-3-12-20-15-6-4-13(5-7-15)16(19)18-14-8-10-17-11-9-14/h4-11H,2-3,12H2,1H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.9124 kcal/mol

Physical Properties
Molecular Weight: 270.332 g/mol	logS: -3.19131	SlogP: 3.5128	Reactive groups: 0

Topological Properties
Globularity: 0.0142333	Sterimol/B1: 2.62868	Sterimol/B2: 2.69218	Sterimol/B3: 3.32747
Sterimol/B4: 5.36332	Sterimol/L: 18.727

Surface and Volume Properties
Accessible surface: 548.532	Positive charged surface: 379.204	Negative charged surface: 169.328	Volume: 273.25
Hydrophobic surface: 465.122	Hydrophilic surface: 83.41

Pharmacophoric Properties
Hydrogen bond donors: 1	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.