MMsINC Database Search


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MMsINC code: MMs00807681

Type: Neutral
Formula: C₁₈H₁₄N₂O₂

SMILES:

O(CCOc1c2ncccc2ccc1)c1ccccc1C#N

InChI:

InChI=1/C18H14N2O2/c19-13-15-5-1-2-8-16(15)21-11-12-22-17-9-3-6-14-7-4-10-20-18(14)17/h1-10H,11-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.2175 kcal/mol

Physical Properties
Molecular Weight: 290.322 g/mol	logS: -4.21945	SlogP: 3.56428	Reactive groups: 0

Topological Properties
Globularity: 0.0628053	Sterimol/B1: 3.09084	Sterimol/B2: 4.17623	Sterimol/B3: 5.05784
Sterimol/B4: 5.26097	Sterimol/L: 16.1543

Surface and Volume Properties
Accessible surface: 559.278	Positive charged surface: 336.483	Negative charged surface: 217.531	Volume: 284.5
Hydrophobic surface: 459.296	Hydrophilic surface: 99.982

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.