MMsINC Database Search


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MMsINC code: MMs01176494

Type: Neutral
Formula: C₂₃H₂₂N₂O₃

SMILES:

O1c2c(OCC1C(=O)N(C(C)c1ccccc1)Cc1ncccc1)cccc2

InChI:

InChI=1/C23H22N2O3/c1-17(18-9-3-2-4-10-18)25(15-19-11-7-8-14-24-19)23(26)22-16-27-20-12-5-6-13-21(20)28-22/h2-14,17,22H,15-16H2,1H3/t17-,22+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.627 kcal/mol

Physical Properties
Molecular Weight: 374.44 g/mol	logS: -4.45885	SlogP: 4.3733	Reactive groups: 0

Topological Properties
Globularity: 0.238464	Sterimol/B1: 2.47371	Sterimol/B2: 4.9987	Sterimol/B3: 5.99173
Sterimol/B4: 7.04063	Sterimol/L: 15.1109

Surface and Volume Properties
Accessible surface: 612.555	Positive charged surface: 379.654	Negative charged surface: 232.901	Volume: 363.25
Hydrophobic surface: 546.346	Hydrophilic surface: 66.209

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.