MMsINC Database Search


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MMsINC code: MMs00602835

Type: Neutral
Formula: C₁₂H₁₄NO+

SMILES:

OCC[n+]1c2c(cccc2)c(cc1)C

InChI:

InChI=1/C12H14NO/c1-10-6-7-13(8-9-14)12-5-3-2-4-11(10)12/h2-7,14H,8-9H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9454 kcal/mol

Physical Properties
Molecular Weight: 188.25 g/mol	logS: -2.11442	SlogP: 1.69442	Reactive groups: 0

Topological Properties
Globularity: 0.0689303	Sterimol/B1: 2.55747	Sterimol/B2: 3.06816	Sterimol/B3: 3.33698
Sterimol/B4: 6.52482	Sterimol/L: 11.6251

Surface and Volume Properties
Accessible surface: 398.208	Positive charged surface: 268.162	Negative charged surface: 124.735	Volume: 197
Hydrophobic surface: 316.286	Hydrophilic surface: 81.922

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