MMsINC Database Search


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MMsINC code: MMs00116740

Type: Neutral
Formula: C₁₁H₁₄N₂O

SMILES:

OCCn1c2c(nc1CC)cccc2

InChI:

InChI=1/C11H14N2O/c1-2-11-12-9-5-3-4-6-10(9)13(11)7-8-14/h3-6,14H,2,7-8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.9377 kcal/mol

Physical Properties
Molecular Weight: 190.246 g/mol	logS: -1.69011	SlogP: 1.85737	Reactive groups: 0

Topological Properties
Globularity: 0.0963104	Sterimol/B1: 2.18791	Sterimol/B2: 2.4956	Sterimol/B3: 3.64338
Sterimol/B4: 6.41114	Sterimol/L: 11.5603

Surface and Volume Properties
Accessible surface: 397.29	Positive charged surface: 264.426	Negative charged surface: 132.864	Volume: 194.875
Hydrophobic surface: 296.462	Hydrophilic surface: 100.828

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.