MMsINC Database Search


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MMsINC code: MMs00795025

Type: Neutral
Formula: C₂₃H₂₂N₂O₃

SMILES:

O(CC)c1ccccc1NC(=O)c1ccccc1NC(=O)c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.622 kcal/mol

Physical Properties
Molecular Weight: 374.44 g/mol	logS: -6.17637	SlogP: 4.89832	Reactive groups: 0

Topological Properties
Globularity: 0.0576619	Sterimol/B1: 2.29324	Sterimol/B2: 5.34671	Sterimol/B3: 6.26807
Sterimol/B4: 7.10394	Sterimol/L: 17.9795

Surface and Volume Properties
Accessible surface: 673.859	Positive charged surface: 406.543	Negative charged surface: 267.316	Volume: 368.5
Hydrophobic surface: 592.228	Hydrophilic surface: 81.631

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.