MMsINC Database Search


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MMsINC code: MMs01115999

Type: Neutral
Formula: C₁₈H₁₈N₂O₂

SMILES:

O(CCCC)c1ccc2c(cccc2)c1\C=C(/C(=O)N)\C#N

InChI:

InChI=1/C18H18N2O2/c1-2-3-10-22-17-9-8-13-6-4-5-7-15(13)16(17)11-14(12-19)18(20)21/h4-9,11H,2-3,10H2,1H3,(H2,20,21)/b14-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7572 kcal/mol

Physical Properties
Molecular Weight: 294.354 g/mol	logS: -5.50224	SlogP: 3.41098	Reactive groups: 1

Topological Properties
Globularity: 0.0739822	Sterimol/B1: 3.15463	Sterimol/B2: 4.20531	Sterimol/B3: 4.40414
Sterimol/B4: 7.39755	Sterimol/L: 15.9057

Surface and Volume Properties
Accessible surface: 551.875	Positive charged surface: 340.467	Negative charged surface: 201.991	Volume: 295.375
Hydrophobic surface: 384.645	Hydrophilic surface: 167.23

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.