MMsINC Database Search


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MMsINC code: MMs00088575

Type: Neutral
Formula: C₂₂H₂₂N₂O

SMILES:

OC(CNc1cc(ccc1)C)Cn1c2c(c3c1cccc3)cccc2

InChI:

InChI=1/C22H22N2O/c1-16-7-6-8-17(13-16)23-14-18(25)15-24-21-11-4-2-9-19(21)20-10-3-5-12-22(20)24/h2-13,18,23,25H,14-15H2,1H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.752 kcal/mol

Physical Properties
Molecular Weight: 330.431 g/mol	logS: -5.27765	SlogP: 4.84232	Reactive groups: 0

Topological Properties
Globularity: 0.0685322	Sterimol/B1: 2.32345	Sterimol/B2: 5.84451	Sterimol/B3: 5.92877
Sterimol/B4: 6.07944	Sterimol/L: 17.2408

Surface and Volume Properties
Accessible surface: 610.254	Positive charged surface: 350.974	Negative charged surface: 249.043	Volume: 340.5
Hydrophobic surface: 566.58	Hydrophilic surface: 43.674

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.