MMsINC Database Search


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MMsINC code: MMs01687212

Type: Neutral
Formula: C₂₂H₂₂N₂O

SMILES:

O=C(Nc1cc(ccc1C)C)C(Nc1ccccc1)c1ccccc1

InChI:

InChI=1/C22H22N2O/c1-16-13-14-17(2)20(15-16)24-22(25)21(18-9-5-3-6-10-18)23-19-11-7-4-8-12-19/h3-15,21,23H,1-2H3,(H,24,25)/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.899 kcal/mol

Physical Properties
Molecular Weight: 330.431 g/mol	logS: -5.58006	SlogP: 5.19084	Reactive groups: 0

Topological Properties
Globularity: 0.095589	Sterimol/B1: 2.15109	Sterimol/B2: 4.20387	Sterimol/B3: 4.26928
Sterimol/B4: 9.44323	Sterimol/L: 16.1087

Surface and Volume Properties
Accessible surface: 613.852	Positive charged surface: 355.704	Negative charged surface: 258.148	Volume: 344.25
Hydrophobic surface: 580.96	Hydrophilic surface: 32.892

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.