MMsINC Database Search


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MMsINC code: MMs02220652

Type: Neutral
Formula: C₁₂H₁₈NO+

SMILES:

O=C(C([N+](C)(C)C)c1ccccc1)C

InChI:

InChI=1/C12H18NO/c1-10(14)12(13(2,3)4)11-8-6-5-7-9-11/h5-9,12H,1-4H3/q+1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.236 kcal/mol

Physical Properties
Molecular Weight: 192.282 g/mol	logS: -1.46466	SlogP: 2.1184	Reactive groups: 0

Topological Properties
Globularity: 0.237677	Sterimol/B1: 2.11168	Sterimol/B2: 2.96324	Sterimol/B3: 4.03212
Sterimol/B4: 7.16698	Sterimol/L: 10.9479

Surface and Volume Properties
Accessible surface: 388.22	Positive charged surface: 286.472	Negative charged surface: 101.748	Volume: 206.375
Hydrophobic surface: 325.343	Hydrophilic surface: 62.877

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

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.