MMsINC Database Search


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MMsINC code: MMs01647525

Type: Neutral
Formula: C₁₇H₁₆N₂O₂

SMILES:

O(CCC(=O)Nc1cc(ccc1)C#N)c1ccc(cc1)C

InChI:

InChI=1/C17H16N2O2/c1-13-5-7-16(8-6-13)21-10-9-17(20)19-15-4-2-3-14(11-15)12-18/h2-8,11H,9-10H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9632 kcal/mol

Physical Properties
Molecular Weight: 280.327 g/mol	logS: -4.13846	SlogP: 3.2743	Reactive groups: 0

Topological Properties
Globularity: 0.0160215	Sterimol/B1: 2.51232	Sterimol/B2: 3.29449	Sterimol/B3: 4.64968
Sterimol/B4: 5.22896	Sterimol/L: 17.879

Surface and Volume Properties
Accessible surface: 560.471	Positive charged surface: 331.217	Negative charged surface: 229.254	Volume: 280
Hydrophobic surface: 431.985	Hydrophilic surface: 128.486

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.