MMsINC Database Search


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MMsINC code: MMs02704831

Type: Neutral
Formula: C₁₁H₁₆NO+

SMILES:

O=C(C)c1ccc([N+](C)(C)C)cc1

InChI:

InChI=1/C11H16NO/c1-9(13)10-5-7-11(8-6-10)12(2,3)4/h5-8H,1-4H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9187 kcal/mol

Physical Properties
Molecular Weight: 178.255 g/mol	logS: -1.49418	SlogP: 2.0859	Reactive groups: 0

Topological Properties
Globularity: 0.0918697	Sterimol/B1: 2.95662	Sterimol/B2: 3.57212	Sterimol/B3: 3.57644
Sterimol/B4: 4.59115	Sterimol/L: 12.0639

Surface and Volume Properties
Accessible surface: 391.722	Positive charged surface: 288.637	Negative charged surface: 103.085	Volume: 193.5
Hydrophobic surface: 298.835	Hydrophilic surface: 92.887

Pharmacophoric Properties
Hydrogen bond donors: 0	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.