MMsINC Database Search


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MMsINC code: MMs00267331

Type: Neutral
Formula: C₁₆H₂₄N₂O

SMILES:

OCCCc1nc2c(n1CCCCCC)cccc2

InChI:

InChI=1/C16H24N2O/c1-2-3-4-7-12-18-15-10-6-5-9-14(15)17-16(18)11-8-13-19/h5-6,9-10,19H,2-4,7-8,11-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.768 kcal/mol

Physical Properties
Molecular Weight: 260.381 g/mol	logS: -3.63931	SlogP: 3.80787	Reactive groups: 0

Topological Properties
Globularity: 0.0847902	Sterimol/B1: 2.18041	Sterimol/B2: 4.18801	Sterimol/B3: 4.27177
Sterimol/B4: 8.13056	Sterimol/L: 15.1792

Surface and Volume Properties
Accessible surface: 551.454	Positive charged surface: 397.367	Negative charged surface: 154.088	Volume: 283.375
Hydrophobic surface: 450.514	Hydrophilic surface: 100.94

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.