MMsINC Database Search


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MMsINC code: MMs02860474

Type: Neutral
Formula: C₁₁H₁₇N₂O+

SMILES:

O=C(Nc1cc([N+](C)(C)C)ccc1)C

InChI:

InChI=1/C11H16N2O/c1-9(14)12-10-6-5-7-11(8-10)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)=71.8282 kcal/mol

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

Topological Properties
Globularity: 0.0844874	Sterimol/B1: 2.66407	Sterimol/B2: 3.44439	Sterimol/B3: 3.68713
Sterimol/B4: 5.71609	Sterimol/L: 13.0013

Surface and Volume Properties
Accessible surface: 411.758	Positive charged surface: 316.322	Negative charged surface: 95.4358	Volume: 205.625
Hydrophobic surface: 311.703	Hydrophilic surface: 100.055

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.