MMsINC Database Search


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MMsINC code: MMs01210176

Type: Neutral
Formula: C₁₆H₂₄N₂O

SMILES:

O=C(NCCC)c1n(c2c(CCCC2)c1C)CC=C

InChI:

InChI=1/C16H24N2O/c1-4-10-17-16(19)15-12(3)13-8-6-7-9-14(13)18(15)11-5-2/h5H,2,4,6-11H2,1,3H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.0117 kcal/mol

Physical Properties
Molecular Weight: 260.381 g/mol	logS: -2.29565	SlogP: 3.26746	Reactive groups: 0

Topological Properties
Globularity: 0.0869176	Sterimol/B1: 2.81489	Sterimol/B2: 4.28268	Sterimol/B3: 4.65532
Sterimol/B4: 6.22655	Sterimol/L: 15.1261

Surface and Volume Properties
Accessible surface: 538.72	Positive charged surface: 393.582	Negative charged surface: 145.138	Volume: 285
Hydrophobic surface: 425.775	Hydrophilic surface: 112.945

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.