MMsINC Database Search


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MMsINC code: MMs03720267

Type: Neutral
Formula: C₂₂H₂₂N₂O

SMILES:

O=C(Nc1ccccc1-c1ccccc1)NCc1cc(cc(c1)C)C

InChI:

InChI=1/C22H22N2O/c1-16-12-17(2)14-18(13-16)15-23-22(25)24-21-11-7-6-10-20(21)19-8-4-3-5-9-19/h3-14H,15H2,1-2H3,(H2,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.5075 kcal/mol

Physical Properties
Molecular Weight: 330.431 g/mol	logS: -6.57031	SlogP: 5.55854	Reactive groups: 0

Topological Properties
Globularity: 0.0930103	Sterimol/B1: 2.21111	Sterimol/B2: 4.76794	Sterimol/B3: 6.5982
Sterimol/B4: 7.2446	Sterimol/L: 15.7836

Surface and Volume Properties
Accessible surface: 640.508	Positive charged surface: 384.221	Negative charged surface: 252.353	Volume: 342.875
Hydrophobic surface: 587.699	Hydrophilic surface: 52.809

Pharmacophoric Properties
Hydrogen bond donors: 2	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.