MMsINC Database Search


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MMsINC code: MMs00125214

Type: Neutral
Formula: C₁₁H₁₅N₂O+

SMILES:

O(C[n+]1c2c(n(C)c1C)cccc2)C

InChI:

InChI=1/C11H15N2O/c1-9-12(2)10-6-4-5-7-11(10)13(9)8-14-3/h4-7H,8H2,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.1559 kcal/mol

Physical Properties
Molecular Weight: 191.254 g/mol	logS: -1.40864	SlogP: 2.00372	Reactive groups: 0

Topological Properties
Globularity: 0.0583468	Sterimol/B1: 2.31051	Sterimol/B2: 2.36928	Sterimol/B3: 3.3103
Sterimol/B4: 7.91024	Sterimol/L: 11.3687

Surface and Volume Properties
Accessible surface: 414.54	Positive charged surface: 316.285	Negative charged surface: 98.2549	Volume: 202.75
Hydrophobic surface: 359.659	Hydrophilic surface: 54.881

Pharmacophoric Properties
Hydrogen bond donors: 0	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.