MMsINC Database Search


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MMsINC code: MMs00283269

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)=150.616 kcal/mol

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

Topological Properties
Globularity: 0.0590485	Sterimol/B1: 2.44671	Sterimol/B2: 4.35942	Sterimol/B3: 6.72458
Sterimol/B4: 8.38582	Sterimol/L: 15.4119

Surface and Volume Properties
Accessible surface: 653.428	Positive charged surface: 406.064	Negative charged surface: 237.251	Volume: 368.125
Hydrophobic surface: 552.001	Hydrophilic surface: 101.427

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.