MMsINC Database Search


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MMsINC code: MMs00308161

Type: Neutral
Formula: C₁₅H₂₂N₂O

SMILES:

OCCCc1nc2c(n1CCCCC)cccc2

InChI:

InChI=1/C15H22N2O/c1-2-3-6-11-17-14-9-5-4-8-13(14)16-15(17)10-7-12-18/h4-5,8-9,18H,2-3,6-7,10-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.8258 kcal/mol

Physical Properties
Molecular Weight: 246.354 g/mol	logS: -3.12409	SlogP: 3.41777	Reactive groups: 0

Topological Properties
Globularity: 0.0891053	Sterimol/B1: 2.41544	Sterimol/B2: 2.77946	Sterimol/B3: 3.56542
Sterimol/B4: 8.7887	Sterimol/L: 13.9315

Surface and Volume Properties
Accessible surface: 519.1	Positive charged surface: 368.742	Negative charged surface: 150.358	Volume: 267
Hydrophobic surface: 416.64	Hydrophilic surface: 102.46

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.