MMsINC Database Search


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MMsINC code: MMs01621653

Type: Neutral
Formula: C₂₂H₁₆N₂O₃

SMILES:

O=C1N(c2ccccc2C)C(=O)c2c1cc(cc2)C(=O)Nc1ccccc1

InChI:

InChI=1/C22H16N2O3/c1-14-7-5-6-10-19(14)24-21(26)17-12-11-15(13-18(17)22(24)27)20(25)23-16-8-3-2-4-9-16/h2-13H,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.627 kcal/mol

Physical Properties
Molecular Weight: 356.381 g/mol	logS: -5.88905	SlogP: 4.04792	Reactive groups: 0

Topological Properties
Globularity: 0.0461109	Sterimol/B1: 2.19987	Sterimol/B2: 3.37165	Sterimol/B3: 4.98804
Sterimol/B4: 5.65985	Sterimol/L: 20.1173

Surface and Volume Properties
Accessible surface: 607.696	Positive charged surface: 308.727	Negative charged surface: 298.969	Volume: 335.25
Hydrophobic surface: 505.46	Hydrophilic surface: 102.236

Pharmacophoric Properties
Hydrogen bond donors: 1	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.