MMsINC Database Search


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MMsINC code: MMs00935298

Type: Neutral
Formula: C₁₈H₁₈N₂O

SMILES:

O(Cc1[nH]c2c(n1)cc(cc2)C)c1ccccc1CC=C

InChI:

InChI=1/C18H18N2O/c1-3-6-14-7-4-5-8-17(14)21-12-18-19-15-10-9-13(2)11-16(15)20-18/h3-5,7-11H,1,6,12H2,2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.9504 kcal/mol

Physical Properties
Molecular Weight: 278.355 g/mol	logS: -5.08676	SlogP: 4.44519	Reactive groups: 0

Topological Properties
Globularity: 0.0223384	Sterimol/B1: 2.87348	Sterimol/B2: 3.13274	Sterimol/B3: 4.84145
Sterimol/B4: 5.65814	Sterimol/L: 16.714

Surface and Volume Properties
Accessible surface: 561.353	Positive charged surface: 337.352	Negative charged surface: 224.001	Volume: 288.125
Hydrophobic surface: 470.222	Hydrophilic surface: 91.131

Pharmacophoric Properties
Hydrogen bond donors: 2	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.