MMsINC Database Search


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MMsINC code: MMs02707989

Type: Neutral
Formula: C₂₃H₂₂N₂O

SMILES:

O=C/1Nc2c(cccc2)\C\1=C/c1cc(n(c1C)-c1cccc(C)c1C)C

InChI:

InChI=1/C23H22N2O/c1-14-8-7-11-22(16(14)3)25-15(2)12-18(17(25)4)13-20-19-9-5-6-10-21(19)24-23(20)26/h5-13H,1-4H3,(H,24,26)/b20-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.825 kcal/mol

Physical Properties
Molecular Weight: 342.442 g/mol	logS: -5.41494	SlogP: 5.20368	Reactive groups: 0

Topological Properties
Globularity: 0.133108	Sterimol/B1: 2.49055	Sterimol/B2: 3.44276	Sterimol/B3: 6.57094
Sterimol/B4: 6.57439	Sterimol/L: 15.7057

Surface and Volume Properties
Accessible surface: 590.632	Positive charged surface: 350.145	Negative charged surface: 240.487	Volume: 352.25
Hydrophobic surface: 506.707	Hydrophilic surface: 83.925

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.