MMsINC Database Search


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MMsINC code: MMs03188720

Type: Neutral
Formula: C₂₃H₂₀N₂O₃

SMILES:

O(\N=C(\C(NC(=O)c1ccccc1)C)/c1ccccc1)C(=O)c1ccccc1

InChI:

InChI=1/C23H20N2O3/c1-17(24-22(26)19-13-7-3-8-14-19)21(18-11-5-2-6-12-18)25-28-23(27)20-15-9-4-10-16-20/h2-17H,1H3,(H,24,26)/b25-21+/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.379 kcal/mol

Physical Properties
Molecular Weight: 372.424 g/mol	logS: -6.2487	SlogP: 4.0662	Reactive groups: 0

Topological Properties
Globularity: 0.0689948	Sterimol/B1: 1.969	Sterimol/B2: 5.3997	Sterimol/B3: 6.15628
Sterimol/B4: 6.7367	Sterimol/L: 17.6938

Surface and Volume Properties
Accessible surface: 657.661	Positive charged surface: 340.107	Negative charged surface: 317.553	Volume: 364.375
Hydrophobic surface: 559.521	Hydrophilic surface: 98.14

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.