MMsINC Database Search


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MMsINC code: MMs02519430

Type: Neutral
Formula: C₂₂H₁₄N₂O₂

SMILES:

O=C/1c2c(N\C\1=C\1/c3c(N(C/1=O)c1ccccc1)cccc3)cccc2

InChI:

InChI=1/C22H14N2O2/c25-21-15-10-4-6-12-17(15)23-20(21)19-16-11-5-7-13-18(16)24(22(19)26)14-8-2-1-3-9-14/h1-13,23H/b20-19-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.991 kcal/mol

Physical Properties
Molecular Weight: 338.366 g/mol	logS: -6.05275	SlogP: 4.3844	Reactive groups: 1

Topological Properties
Globularity: 0.0335912	Sterimol/B1: 2.64823	Sterimol/B2: 3.43591	Sterimol/B3: 3.44594
Sterimol/B4: 8.32566	Sterimol/L: 17.0117

Surface and Volume Properties
Accessible surface: 564.347	Positive charged surface: 307.316	Negative charged surface: 257.032	Volume: 321.125
Hydrophobic surface: 490.235	Hydrophilic surface: 74.112

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.