MMsINC Database Search


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MMsINC code: MMs00180765

Type: Neutral
Formula: C₂₃H₂₂N₂O₃

SMILES:

O(CC)c1c2c(cccc2)c(cc1)\C=C(\NC(=O)c1ccccc1)/C(=O)NC

InChI:

InChI=1/C23H22N2O3/c1-3-28-21-14-13-17(18-11-7-8-12-19(18)21)15-20(23(27)24-2)25-22(26)16-9-5-4-6-10-16/h4-15H,3H2,1-2H3,(H,24,27)(H,25,26)/b20-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.083 kcal/mol

Physical Properties
Molecular Weight: 374.44 g/mol	logS: -6.29832	SlogP: 3.7554	Reactive groups: 0

Topological Properties
Globularity: 0.0526594	Sterimol/B1: 2.59575	Sterimol/B2: 3.13322	Sterimol/B3: 5.2928
Sterimol/B4: 8.10341	Sterimol/L: 19.1709

Surface and Volume Properties
Accessible surface: 656.2	Positive charged surface: 412.223	Negative charged surface: 235.924	Volume: 369.375
Hydrophobic surface: 565.786	Hydrophilic surface: 90.414

Pharmacophoric Properties
Hydrogen bond donors: 2	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.