MMsINC Database Search


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MMsINC code: MMs03148980

Type: Neutral
Formula: C₁₆H₂₄N₂O

SMILES:

O=C(Nc1ccncc1)CCCCCCCCC=C

InChI:

InChI=1/C16H24N2O/c1-2-3-4-5-6-7-8-9-10-16(19)18-15-11-13-17-14-12-15/h2,11-14H,1,3-10H2,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.7032 kcal/mol

Physical Properties
Molecular Weight: 260.381 g/mol	logS: -4.30712	SlogP: 4.3269	Reactive groups: 0

Topological Properties
Globularity: 0.0176883	Sterimol/B1: 2.4549	Sterimol/B2: 3.37624	Sterimol/B3: 3.50027
Sterimol/B4: 4.33915	Sterimol/L: 21.6276

Surface and Volume Properties
Accessible surface: 585.195	Positive charged surface: 440.337	Negative charged surface: 144.858	Volume: 286.625
Hydrophobic surface: 476.423	Hydrophilic surface: 108.772

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.