MMsINC Database Search


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MMsINC code: MMs03197046

Type: Neutral
Formula: C₂₃H₂₀N₂O₃

SMILES:

O=C1N(CCCC(=O)Nc2cc(ccc2)C)C(=O)c2c3c1cccc3ccc2

InChI:

InChI=1/C23H20N2O3/c1-15-6-2-9-17(14-15)24-20(26)12-5-13-25-22(27)18-10-3-7-16-8-4-11-19(21(16)18)23(25)28/h2-4,6-11,14H,5,12-13H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.3001 kcal/mol

Physical Properties
Molecular Weight: 372.424 g/mol	logS: -6.36665	SlogP: 4.16312	Reactive groups: 0

Topological Properties
Globularity: 0.0609555	Sterimol/B1: 3.08103	Sterimol/B2: 4.00666	Sterimol/B3: 4.76543
Sterimol/B4: 5.63644	Sterimol/L: 19.6908

Surface and Volume Properties
Accessible surface: 635.542	Positive charged surface: 373.458	Negative charged surface: 251.943	Volume: 356.625
Hydrophobic surface: 535.46	Hydrophilic surface: 100.082

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.