MMsINC Database Search


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MMsINC code: MMs00701878

Type: Neutral
Formula: C₁₈H₁₆N₂O₂

SMILES:

O(CC(=O)NCC=C)c1ccc(cc1)-c1ccc(cc1)C#N

InChI:

InChI=1/C18H16N2O2/c1-2-11-20-18(21)13-22-17-9-7-16(8-10-17)15-5-3-14(12-19)4-6-15/h2-10H,1,11,13H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0843 kcal/mol

Physical Properties
Molecular Weight: 292.338 g/mol	logS: -4.88137	SlogP: 2.90628	Reactive groups: 0

Topological Properties
Globularity: 0.0075189	Sterimol/B1: 2.26705	Sterimol/B2: 3.21671	Sterimol/B3: 3.24932
Sterimol/B4: 5.40083	Sterimol/L: 21.4453

Surface and Volume Properties
Accessible surface: 583.219	Positive charged surface: 312.117	Negative charged surface: 260.307	Volume: 292.125
Hydrophobic surface: 382.127	Hydrophilic surface: 201.092

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.