MMsINC Database Search


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MMsINC code: MMs01744365

Type: Neutral
Formula: C₁₅H₁₆N₂O₂

SMILES:

o1cccc1C(=O)N1CCCCC1c1cccnc1

InChI:

InChI=1/C15H16N2O2/c18-15(14-7-4-10-19-14)17-9-2-1-6-13(17)12-5-3-8-16-11-12/h3-5,7-8,10-11,13H,1-2,6,9H2/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.6846 kcal/mol

Physical Properties
Molecular Weight: 256.305 g/mol	logS: -2.4405	SlogP: 3.1375	Reactive groups: 0

Topological Properties
Globularity: 0.132287	Sterimol/B1: 2.88237	Sterimol/B2: 2.88909	Sterimol/B3: 4.16345
Sterimol/B4: 7.41603	Sterimol/L: 12.4414

Surface and Volume Properties
Accessible surface: 468.949	Positive charged surface: 318.651	Negative charged surface: 150.298	Volume: 249.25
Hydrophobic surface: 439.149	Hydrophilic surface: 29.8

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.