MMsINC Database Search


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MMsINC code: MMs00355392

Type: Neutral
Formula: C₂₃H₂₂N₂O

SMILES:

OC(c1ccc(cc1)C)(c1ccccc1)c1nc2c(n1CC)cccc2

InChI:

InChI=1/C23H22N2O/c1-3-25-21-12-8-7-11-20(21)24-22(25)23(26,18-9-5-4-6-10-18)19-15-13-17(2)14-16-19/h4-16,26H,3H2,1-2H3/t23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.335 kcal/mol

Physical Properties
Molecular Weight: 342.442 g/mol	logS: -5.63836	SlogP: 5.22672	Reactive groups: 0

Topological Properties
Globularity: 0.259008	Sterimol/B1: 1.969	Sterimol/B2: 5.37259	Sterimol/B3: 7.13122
Sterimol/B4: 7.33704	Sterimol/L: 14.7813

Surface and Volume Properties
Accessible surface: 595.45	Positive charged surface: 355.059	Negative charged surface: 240.391	Volume: 350.125
Hydrophobic surface: 548.719	Hydrophilic surface: 46.731

Pharmacophoric Properties
Hydrogen bond donors: 1	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.