MMsINC Database Search


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MMsINC code: MMs00683227

Type: Neutral
Formula: C₂₃H₂₀N₂O₃

SMILES:

o1c2c(nc1-c1cc(NC(=O)COc3ccccc3)ccc1)cc(cc2)CC

InChI:

InChI=1/C23H20N2O3/c1-2-16-11-12-21-20(13-16)25-23(28-21)17-7-6-8-18(14-17)24-22(26)15-27-19-9-4-3-5-10-19/h3-14H,2,15H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.626 kcal/mol

Physical Properties
Molecular Weight: 372.424 g/mol	logS: -7.7365	SlogP: 5.07467	Reactive groups: 0

Topological Properties
Globularity: 0.0145694	Sterimol/B1: 2.14736	Sterimol/B2: 3.83833	Sterimol/B3: 3.97159
Sterimol/B4: 8.56704	Sterimol/L: 21.312

Surface and Volume Properties
Accessible surface: 680.192	Positive charged surface: 411.211	Negative charged surface: 268.981	Volume: 362.125
Hydrophobic surface: 566.683	Hydrophilic surface: 113.509

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.