MMsINC Database Search


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MMsINC code: MMs01233845

Type: Neutral
Formula: C₁₉H₂₂N₂O

SMILES:

O(CCn1c2c(nc1C(C)C)cccc2)c1ccc(cc1)C

InChI:

InChI=1/C19H22N2O/c1-14(2)19-20-17-6-4-5-7-18(17)21(19)12-13-22-16-10-8-15(3)9-11-16/h4-11,14H,12-13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.683 kcal/mol

Physical Properties
Molecular Weight: 294.398 g/mol	logS: -4.41306	SlogP: 4.81352	Reactive groups: 0

Topological Properties
Globularity: 0.105695	Sterimol/B1: 2.62904	Sterimol/B2: 5.20419	Sterimol/B3: 5.78947
Sterimol/B4: 6.00525	Sterimol/L: 15.7146

Surface and Volume Properties
Accessible surface: 587.405	Positive charged surface: 361.358	Negative charged surface: 226.047	Volume: 310.25
Hydrophobic surface: 523.981	Hydrophilic surface: 63.424

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.