MMsINC Database Search


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MMsINC code: MMs02628051

Type: Neutral
Formula: C₁₉H₁₄N₂O₂

SMILES:

O(C(=O)Cc1[nH]c2c(n1)cccc2)c1c2c(ccc1)cccc2

InChI:

InChI=1/C19H14N2O2/c22-19(12-18-20-15-9-3-4-10-16(15)21-18)23-17-11-5-7-13-6-1-2-8-14(13)17/h1-11H,12H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4607 kcal/mol

Physical Properties
Molecular Weight: 302.333 g/mol	logS: -5.68981	SlogP: 3.86417	Reactive groups: 0

Topological Properties
Globularity: 0.0875735	Sterimol/B1: 2.44767	Sterimol/B2: 3.69631	Sterimol/B3: 3.94139
Sterimol/B4: 7.11874	Sterimol/L: 15.7915

Surface and Volume Properties
Accessible surface: 547.747	Positive charged surface: 305.456	Negative charged surface: 233.934	Volume: 288.25
Hydrophobic surface: 479.738	Hydrophilic surface: 68.009

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.