MMsINC Database Search


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MMsINC code: MMs02840752

Type: Neutral
Formula: C₁₀H₁₆NO+

SMILES:

Oc1cc([N+](C)(C)C)ccc1C

InChI:

InChI=1/C10H15NO/c1-8-5-6-9(7-10(8)12)11(2,3)4/h5-7H,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4291 kcal/mol

Physical Properties
Molecular Weight: 166.244 g/mol	logS: -0.98043	SlogP: 1.89732	Reactive groups: 0

Topological Properties
Globularity: 0.121567	Sterimol/B1: 3.49485	Sterimol/B2: 3.51787	Sterimol/B3: 3.6207
Sterimol/B4: 4.24969	Sterimol/L: 10.7796

Surface and Volume Properties
Accessible surface: 375.792	Positive charged surface: 295.634	Negative charged surface: 80.1587	Volume: 181.875
Hydrophobic surface: 281.464	Hydrophilic surface: 94.328

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.