MMsINC Database Search


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MMsINC code: MMs00501690

Type: Neutral
Formula: C₁₇H₁₆N₂O₂

SMILES:

O(CC(=O)NCCc1ccccc1)c1ccccc1C#N

InChI:

InChI=1/C17H16N2O2/c18-12-15-8-4-5-9-16(15)21-13-17(20)19-11-10-14-6-2-1-3-7-14/h1-9H,10-11,13H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.1789 kcal/mol

Physical Properties
Molecular Weight: 280.327 g/mol	logS: -3.78813	SlogP: 2.29595	Reactive groups: 0

Topological Properties
Globularity: 0.0340179	Sterimol/B1: 3.61698	Sterimol/B2: 3.62125	Sterimol/B3: 4.64648
Sterimol/B4: 5.03283	Sterimol/L: 18.6984

Surface and Volume Properties
Accessible surface: 566.019	Positive charged surface: 326.041	Negative charged surface: 239.978	Volume: 283.875
Hydrophobic surface: 434.783	Hydrophilic surface: 131.236

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.