MMsINC Database Search


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MMsINC code: MMs00099171

Type: Neutral
Formula: C₁₆H₂₂N₂O

SMILES:

O=C(N(CC)CC)CCCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C16H22N2O/c1-3-18(4-2)16(19)11-7-8-13-12-17-15-10-6-5-9-14(13)15/h5-6,9-10,12,17H,3-4,7-8,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.6202 kcal/mol

Physical Properties
Molecular Weight: 258.365 g/mol	logS: -2.5145	SlogP: 3.35897	Reactive groups: 0

Topological Properties
Globularity: 0.0671507	Sterimol/B1: 2.52996	Sterimol/B2: 2.59109	Sterimol/B3: 4.20889
Sterimol/B4: 6.33802	Sterimol/L: 15.0352

Surface and Volume Properties
Accessible surface: 532.334	Positive charged surface: 355.408	Negative charged surface: 172.17	Volume: 278.75
Hydrophobic surface: 416.535	Hydrophilic surface: 115.799

Pharmacophoric Properties
Hydrogen bond donors: 1	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.