MMsINC Database Search


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MMsINC code: MMs01374420

Type: Neutral
Formula: C₂₂H₂₂N₂O

SMILES:

O=C(Nc1cc(cc(c1)C)C)C(Nc1ccccc1)c1ccccc1

InChI:

InChI=1/C22H22N2O/c1-16-13-17(2)15-20(14-16)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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.75 kcal/mol

Physical Properties
Molecular Weight: 330.431 g/mol	logS: -5.89351	SlogP: 5.19084	Reactive groups: 0

Topological Properties
Globularity: 0.166348	Sterimol/B1: 2.48166	Sterimol/B2: 4.97309	Sterimol/B3: 5.69463
Sterimol/B4: 7.10648	Sterimol/L: 16.6869

Surface and Volume Properties
Accessible surface: 626.247	Positive charged surface: 368.235	Negative charged surface: 258.012	Volume: 343
Hydrophobic surface: 585.262	Hydrophilic surface: 40.985

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.