MMsINC Database Search


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MMsINC code: MMs01937305

Type: Neutral
Formula: C₂₀H₁₃NO₂

SMILES:

O=C/1Nc2c(cccc2)\C\1=C/C(=O)c1c2c(ccc1)cccc2

InChI:

InChI=1/C20H13NO2/c22-19(16-10-5-7-13-6-1-2-8-14(13)16)12-17-15-9-3-4-11-18(15)21-20(17)23/h1-12H,(H,21,23)/b17-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.947 kcal/mol

Physical Properties
Molecular Weight: 299.329 g/mol	logS: -6.20191	SlogP: 4.0582	Reactive groups: 1

Topological Properties
Globularity: 0.0129618	Sterimol/B1: 2.30727	Sterimol/B2: 2.81139	Sterimol/B3: 2.93506
Sterimol/B4: 7.39449	Sterimol/L: 15.0292

Surface and Volume Properties
Accessible surface: 518.311	Positive charged surface: 260.517	Negative charged surface: 247.255	Volume: 286.25
Hydrophobic surface: 423.594	Hydrophilic surface: 94.717

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.