MMsINC Database Search


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MMsINC code: MMs01525509

Type: Neutral
Formula: C₁₈H₁₈N₂O₂

SMILES:

O(CC(=O)c1cc(n(CC=C)c1C)C)c1ccccc1C#N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.5377 kcal/mol

Physical Properties
Molecular Weight: 294.354 g/mol	logS: -3.34568	SlogP: 3.69072	Reactive groups: 0

Topological Properties
Globularity: 0.0268648	Sterimol/B1: 2.25554	Sterimol/B2: 2.76278	Sterimol/B3: 3.87962
Sterimol/B4: 8.42445	Sterimol/L: 16.8955

Surface and Volume Properties
Accessible surface: 568.435	Positive charged surface: 320.076	Negative charged surface: 248.359	Volume: 303
Hydrophobic surface: 402.122	Hydrophilic surface: 166.313

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.