MMsINC Database Search


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MMsINC code: MMs02916566

Type: Neutral
Formula: C₁₆H₁₈N₂O₂

SMILES:

O(CCC)c1cc(ccc1)C(=O)NCc1ccncc1

InChI:

InChI=1/C16H18N2O2/c1-2-10-20-15-5-3-4-14(11-15)16(19)18-12-13-6-8-17-9-7-13/h3-9,11H,2,10,12H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.0009 kcal/mol

Physical Properties
Molecular Weight: 270.332 g/mol	logS: -2.62013	SlogP: 3.0668	Reactive groups: 0

Topological Properties
Globularity: 0.0342308	Sterimol/B1: 3.62138	Sterimol/B2: 3.62371	Sterimol/B3: 4.1874
Sterimol/B4: 4.3214	Sterimol/L: 18.5804

Surface and Volume Properties
Accessible surface: 551.375	Positive charged surface: 378.628	Negative charged surface: 172.747	Volume: 275.125
Hydrophobic surface: 459.548	Hydrophilic surface: 91.827

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.