MMsINC Database Search


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MMsINC code: MMs01916153

Type: Neutral
Formula: C₁₉H₁₃NO₂

SMILES:

O1c2c(cccc2)C(=O)C(c2c3c(ccc2)cccc3)=C1N

InChI:

InChI=1/C19H13NO2/c20-19-17(18(21)15-9-3-4-11-16(15)22-19)14-10-5-7-12-6-1-2-8-13(12)14/h1-11H,20H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.3595 kcal/mol

Physical Properties
Molecular Weight: 287.318 g/mol	logS: -6.18328	SlogP: 3.7424	Reactive groups: 1

Topological Properties
Globularity: 0.148409	Sterimol/B1: 2.71766	Sterimol/B2: 4.26868	Sterimol/B3: 4.40884
Sterimol/B4: 7.05943	Sterimol/L: 14.655

Surface and Volume Properties
Accessible surface: 505.026	Positive charged surface: 274.059	Negative charged surface: 224.041	Volume: 273.5
Hydrophobic surface: 428.512	Hydrophilic surface: 76.514

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.