MMsINC Database Search


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MMsINC code: MMs03584584

Type: Neutral
Formula: C₁₈H₂₄N₂O

SMILES:

O1CCN(CC1)C/1=CCC\C\1=C\c1ccc(N(C)C)cc1

InChI:

InChI=1/C18H24N2O/c1-19(2)17-8-6-15(7-9-17)14-16-4-3-5-18(16)20-10-12-21-13-11-20/h5-9,14H,3-4,10-13H2,1-2H3/b16-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.201 kcal/mol

Physical Properties
Molecular Weight: 284.403 g/mol	logS: -2.47468	SlogP: 3.1459	Reactive groups: 0

Topological Properties
Globularity: 0.165855	Sterimol/B1: 3.86888	Sterimol/B2: 3.91406	Sterimol/B3: 4.29487
Sterimol/B4: 6.14553	Sterimol/L: 13.9933

Surface and Volume Properties
Accessible surface: 511.816	Positive charged surface: 420.954	Negative charged surface: 90.862	Volume: 300
Hydrophobic surface: 483.425	Hydrophilic surface: 28.391

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

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Ions/Tautomers related molecules: no related molecules available.