MMsINC Database Search


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MMsINC code: MMs03390635

Type: Neutral
Formula: C₂₃H₂₃NO₂

SMILES:

O(C(OC)(C)c1ccccc1)CCn1c2c(c3c1cccc3)cccc2

InChI:

InChI=1/C23H23NO2/c1-23(25-2,18-10-4-3-5-11-18)26-17-16-24-21-14-8-6-12-19(21)20-13-7-9-15-22(20)24/h3-15H,16-17H2,1-2H3/t23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.4025 kcal/mol

Physical Properties
Molecular Weight: 345.442 g/mol	logS: -5.85182	SlogP: 5.9083	Reactive groups: 0

Topological Properties
Globularity: 0.0693923	Sterimol/B1: 2.29765	Sterimol/B2: 4.44446	Sterimol/B3: 5.61788
Sterimol/B4: 7.4582	Sterimol/L: 16.6024

Surface and Volume Properties
Accessible surface: 619.589	Positive charged surface: 366.198	Negative charged surface: 242.169	Volume: 356.25
Hydrophobic surface: 594.823	Hydrophilic surface: 24.766

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.