MMsINC Database Search


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MMsINC code: MMs03945926

Type: Neutral
Formula: C₁₁H₁₃N₂O+

SMILES:

OCc1[n+](c2c([nH]1)cccc2)CC=C

InChI:

InChI=1/C11H12N2O/c1-2-7-13-10-6-4-3-5-9(10)12-11(13)8-14/h2-6,14H,1,7-8H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.8551 kcal/mol

Physical Properties
Molecular Weight: 189.238 g/mol	logS: -1.77327	SlogP: 1.6665	Reactive groups: 0

Topological Properties
Globularity: 0.074475	Sterimol/B1: 2.097	Sterimol/B2: 2.3765	Sterimol/B3: 3.57323
Sterimol/B4: 6.79567	Sterimol/L: 11.5103

Surface and Volume Properties
Accessible surface: 399.659	Positive charged surface: 267.077	Negative charged surface: 132.582	Volume: 194.5
Hydrophobic surface: 245.707	Hydrophilic surface: 153.952

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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.