MMsINC Database Search


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MMsINC code: MMs02219793

Type: Neutral
Formula: C₁₁H₁₇N₂O+

SMILES:

O=C(Nc1ccc([N+](C)(C)C)cc1)C

InChI:

InChI=1/C11H16N2O/c1-9(14)12-10-5-7-11(8-6-10)13(2,3)4/h5-8H,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.5395 kcal/mol

Physical Properties
Molecular Weight: 193.27 g/mol	logS: -1.39136	SlogP: 1.8417	Reactive groups: 0

Topological Properties
Globularity: 0.0724461	Sterimol/B1: 3.32211	Sterimol/B2: 3.40137	Sterimol/B3: 3.70989
Sterimol/B4: 4.14458	Sterimol/L: 13.0034

Surface and Volume Properties
Accessible surface: 411.044	Positive charged surface: 316.755	Negative charged surface: 94.289	Volume: 203.375
Hydrophobic surface: 310.444	Hydrophilic surface: 100.6

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.