MMsINC Database Search


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MMsINC code: MMs02842844

Type: Neutral
Formula: C₁₆H₂₀N₂O

SMILES:

O(C)c1c2c(cccc2)c(cc1)C(N(CC)CC)=N

InChI:

InChI=1/C16H20N2O/c1-4-18(5-2)16(17)14-10-11-15(19-3)13-9-7-6-8-12(13)14/h6-11,17H,4-5H2,1-3H3/b17-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2221 kcal/mol

Physical Properties
Molecular Weight: 256.349 g/mol	logS: -4.20846	SlogP: 3.51557	Reactive groups: 0

Topological Properties
Globularity: 0.16615	Sterimol/B1: 2.46987	Sterimol/B2: 2.8314	Sterimol/B3: 6.36805
Sterimol/B4: 7.09844	Sterimol/L: 14.2906

Surface and Volume Properties
Accessible surface: 492.148	Positive charged surface: 342.232	Negative charged surface: 143.052	Volume: 271.875
Hydrophobic surface: 394.33	Hydrophilic surface: 97.818

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.