MMsINC Database Search


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MMsINC code: MMs00063860

Type: Neutral
Formula: C₂₂H₁₃NO₂

SMILES:

O=C1N(C(=O)c2c3c1cccc3ccc2)c1c2c(ccc1)cccc2

InChI:

InChI=1/C22H13NO2/c24-21-17-11-3-8-15-9-4-12-18(20(15)17)22(25)23(21)19-13-5-7-14-6-1-2-10-16(14)19/h1-13H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.989 kcal/mol

Physical Properties
Molecular Weight: 323.351 g/mol	logS: -7.51435	SlogP: 4.7936	Reactive groups: 0

Topological Properties
Globularity: 0.175981	Sterimol/B1: 2.7922	Sterimol/B2: 4.82797	Sterimol/B3: 4.85132
Sterimol/B4: 7.20223	Sterimol/L: 14.5353

Surface and Volume Properties
Accessible surface: 530.362	Positive charged surface: 257.299	Negative charged surface: 255.92	Volume: 306
Hydrophobic surface: 479.488	Hydrophilic surface: 50.874

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0

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Ions/Tautomers related molecules: no related molecules available.