MMsINC Database Search


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MMsINC code: MMs02851731

Type: Neutral
Formula: C₁₁H₁₇N₂O+

SMILES:

O=C(Nc1ccccc1)C[N+](C)(C)C

InChI:

InChI=1/C11H16N2O/c1-13(2,3)9-11(14)12-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.6585 kcal/mol

Physical Properties
Molecular Weight: 193.27 g/mol	logS: -1.35448	SlogP: 1.3313	Reactive groups: 0

Topological Properties
Globularity: 0.0794935	Sterimol/B1: 2.56043	Sterimol/B2: 2.64776	Sterimol/B3: 4.10773
Sterimol/B4: 5.17793	Sterimol/L: 13.3028

Surface and Volume Properties
Accessible surface: 420.45	Positive charged surface: 327.118	Negative charged surface: 93.3324	Volume: 206.125
Hydrophobic surface: 339.7	Hydrophilic surface: 80.75

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.