MMsINC Database Search


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MMsINC code: MMs02845323

Type: Neutral
Formula: C₁₀H₁₆NO+

SMILES:

O(C)c1cc([N+](C)(C)C)ccc1

InChI:

InChI=1/C10H16NO/c1-11(2,3)9-6-5-7-10(8-9)12-4/h5-8H,1-4H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.4441 kcal/mol

Physical Properties
Molecular Weight: 166.244 g/mol	logS: -1.23229	SlogP: 1.8919	Reactive groups: 0

Topological Properties
Globularity: 0.109731	Sterimol/B1: 3.52877	Sterimol/B2: 3.57327	Sterimol/B3: 3.5752
Sterimol/B4: 4.34713	Sterimol/L: 11.5947

Surface and Volume Properties
Accessible surface: 379.605	Positive charged surface: 319.17	Negative charged surface: 60.4349	Volume: 182.25
Hydrophobic surface: 316.46	Hydrophilic surface: 63.145

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.