MMsINC Database Search


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MMsINC code: MMs01176493

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+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.969 kcal/mol

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

Topological Properties
Globularity: 0.219174	Sterimol/B1: 2.41492	Sterimol/B2: 5.27133	Sterimol/B3: 5.69272
Sterimol/B4: 6.84667	Sterimol/L: 15.1223

Surface and Volume Properties
Accessible surface: 603.602	Positive charged surface: 371.657	Negative charged surface: 231.945	Volume: 362.5
Hydrophobic surface: 540.036	Hydrophilic surface: 63.566

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.