MMsINC Database Search


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MMsINC code: MMs01671400

Type: Neutral
Formula: C₁₆H₂₂N₂O

SMILES:

O(CCCNc1nc2c(ccc(c2)C)c(c1)C)CC

InChI:

InChI=1/C16H22N2O/c1-4-19-9-5-8-17-16-11-13(3)14-7-6-12(2)10-15(14)18-16/h6-7,10-11H,4-5,8-9H2,1-3H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.4914 kcal/mol

Physical Properties
Molecular Weight: 258.365 g/mol	logS: -3.7006	SlogP: 3.69014	Reactive groups: 0

Topological Properties
Globularity: 0.0119702	Sterimol/B1: 2.37577	Sterimol/B2: 2.51261	Sterimol/B3: 3.6561
Sterimol/B4: 5.82182	Sterimol/L: 19.0963

Surface and Volume Properties
Accessible surface: 558.404	Positive charged surface: 396.022	Negative charged surface: 156.7	Volume: 278.875
Hydrophobic surface: 473.971	Hydrophilic surface: 84.433

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.