MMsINC Database Search


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MMsINC code: MMs01979051

Type: Neutral
Formula: C₁₉H₁₆N₂O

SMILES:

O(Cc1[nH]c2c(n1)cc(cc2)C)c1cc2c(cc1)cccc2

InChI:

InChI=1/C19H16N2O/c1-13-6-9-17-18(10-13)21-19(20-17)12-22-16-8-7-14-4-2-3-5-15(14)11-16/h2-11H,12H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7483 kcal/mol

Physical Properties
Molecular Weight: 288.35 g/mol	logS: -5.80648	SlogP: 4.86992	Reactive groups: 0

Topological Properties
Globularity: 0.00340715	Sterimol/B1: 2.37563	Sterimol/B2: 2.51216	Sterimol/B3: 3.91162
Sterimol/B4: 4.56017	Sterimol/L: 19.1433

Surface and Volume Properties
Accessible surface: 560.985	Positive charged surface: 318.183	Negative charged surface: 231.731	Volume: 287.875
Hydrophobic surface: 506.776	Hydrophilic surface: 54.209

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.