MMsINC Database Search


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MMsINC code: MMs00260543

Type: Neutral
Formula: C₂₂H₂₈N₂O

SMILES:

Oc1c(cc(-n2c3c(nc2C)cccc3)cc1C(C)(C)C)C(C)(C)C

InChI:

InChI=1/C22H28N2O/c1-14-23-18-10-8-9-11-19(18)24(14)15-12-16(21(2,3)4)20(25)17(13-15)22(5,6)7/h8-13,25H,1-7H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.78 kcal/mol

Physical Properties
Molecular Weight: 336.479 g/mol	logS: -6.56505	SlogP: 5.63452	Reactive groups: 0

Topological Properties
Globularity: 0.228362	Sterimol/B1: 2.39302	Sterimol/B2: 3.70481	Sterimol/B3: 6.8786
Sterimol/B4: 8.17569	Sterimol/L: 13.7985

Surface and Volume Properties
Accessible surface: 598.242	Positive charged surface: 379.338	Negative charged surface: 218.904	Volume: 357.375
Hydrophobic surface: 463.524	Hydrophilic surface: 134.718

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