MMsINC Database Search


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MMsINC code: MMs02661269

Type: Neutral
Formula: C₁₈H₁₈N₂O

SMILES:

O(Cc1[nH]c2c(n1)cc(cc2)C)c1ccc(cc1)CC=C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5142 kcal/mol

Physical Properties
Molecular Weight: 278.355 g/mol	logS: -5.40021	SlogP: 4.44519	Reactive groups: 0

Topological Properties
Globularity: 0.0168371	Sterimol/B1: 2.87291	Sterimol/B2: 2.9117	Sterimol/B3: 3.3734
Sterimol/B4: 4.91179	Sterimol/L: 19.2995

Surface and Volume Properties
Accessible surface: 574.953	Positive charged surface: 351.311	Negative charged surface: 223.642	Volume: 288.75
Hydrophobic surface: 470.509	Hydrophilic surface: 104.444

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.