MMsINC Database Search


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MMsINC code: MMs02707994

Type: Neutral
Formula: C₂₃H₂₂N₂O

SMILES:

O=C/1Nc2c(cccc2)\C\1=C/c1cc(n(c1C)-c1cc(C)c(cc1)C)C

InChI:

InChI=1/C23H22N2O/c1-14-9-10-19(11-15(14)2)25-16(3)12-18(17(25)4)13-21-20-7-5-6-8-22(20)24-23(21)26/h5-13H,1-4H3,(H,24,26)/b21-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.706 kcal/mol

Physical Properties
Molecular Weight: 342.442 g/mol	logS: -5.72839	SlogP: 5.20368	Reactive groups: 0

Topological Properties
Globularity: 0.0747788	Sterimol/B1: 3.31398	Sterimol/B2: 4.83453	Sterimol/B3: 5.11225
Sterimol/B4: 5.18657	Sterimol/L: 16.6846

Surface and Volume Properties
Accessible surface: 607.011	Positive charged surface: 359.266	Negative charged surface: 247.745	Volume: 351.125
Hydrophobic surface: 521.311	Hydrophilic surface: 85.7

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.