MMsINC Database Search


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MMsINC code: MMs00824095

Type: Neutral
Formula: C₁₆H₂₀N₂O

SMILES:

O(C)c1c2nc(N3CCCCC3)cc(c2ccc1)C

InChI:

InChI=1/C16H20N2O/c1-12-11-15(18-9-4-3-5-10-18)17-16-13(12)7-6-8-14(16)19-2/h6-8,11H,3-5,9-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.928 kcal/mol

Physical Properties
Molecular Weight: 256.349 g/mol	logS: -3.49054	SlogP: 3.54212	Reactive groups: 0

Topological Properties
Globularity: 0.0431769	Sterimol/B1: 2.10029	Sterimol/B2: 2.99211	Sterimol/B3: 3.25045
Sterimol/B4: 9.63648	Sterimol/L: 13.8612

Surface and Volume Properties
Accessible surface: 499.013	Positive charged surface: 377.594	Negative charged surface: 116.109	Volume: 267.875
Hydrophobic surface: 467.836	Hydrophilic surface: 31.177

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.