MMsINC Database Search


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MMsINC code: MMs02325485

Type: Neutral
Formula: C₁₄H₂₂N₂O₂

SMILES:

Oc1c(\C=N\CCCCCC)c(cnc1C)CO

InChI:

InChI=1/C14H22N2O2/c1-3-4-5-6-7-15-9-13-12(10-17)8-16-11(2)14(13)18/h8-9,17-18H,3-7,10H2,1-2H3/b15-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.022 kcal/mol

Physical Properties
Molecular Weight: 250.342 g/mol	logS: -2.02472	SlogP: 2.85352	Reactive groups: 0

Topological Properties
Globularity: 0.0421853	Sterimol/B1: 2.47392	Sterimol/B2: 4.73496	Sterimol/B3: 4.79583
Sterimol/B4: 5.86249	Sterimol/L: 16.433

Surface and Volume Properties
Accessible surface: 543.884	Positive charged surface: 435.26	Negative charged surface: 108.624	Volume: 267.25
Hydrophobic surface: 409.569	Hydrophilic surface: 134.315

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.