MMsINC Database Search


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MMsINC code: MMs00806654

Type: Neutral
Formula: C₁₉H₁₆N₂O₂

SMILES:

O(CCCOc1c2ncccc2ccc1)c1ccccc1C#N

InChI:

InChI=1/C19H16N2O2/c20-14-16-6-1-2-9-17(16)22-12-5-13-23-18-10-3-7-15-8-4-11-21-19(15)18/h1-4,6-11H,5,12-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.6106 kcal/mol

Physical Properties
Molecular Weight: 304.349 g/mol	logS: -4.42122	SlogP: 3.95438	Reactive groups: 0

Topological Properties
Globularity: 0.00540394	Sterimol/B1: 2.3726	Sterimol/B2: 2.38184	Sterimol/B3: 4.21213
Sterimol/B4: 6.42158	Sterimol/L: 18.3724

Surface and Volume Properties
Accessible surface: 591.605	Positive charged surface: 356.223	Negative charged surface: 229.847	Volume: 301.5
Hydrophobic surface: 491.292	Hydrophilic surface: 100.313

Pharmacophoric Properties
Hydrogen bond donors: 0	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.