MMsINC Database Search


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MMsINC code: MMs01110928

Type: Neutral
Formula: C₁₈H₁₄N₂O₂

SMILES:

O(CCOc1ccccc1)c1ccccc1C=C(C#N)C#N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.9293 kcal/mol

Physical Properties
Molecular Weight: 290.322 g/mol	logS: -4.52369	SlogP: 3.57497	Reactive groups: 0

Topological Properties
Globularity: 0.0618058	Sterimol/B1: 3.43046	Sterimol/B2: 3.66823	Sterimol/B3: 5.55463
Sterimol/B4: 6.26984	Sterimol/L: 15.9107

Surface and Volume Properties
Accessible surface: 568.869	Positive charged surface: 312.876	Negative charged surface: 255.993	Volume: 287.875
Hydrophobic surface: 420.393	Hydrophilic surface: 148.476

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.