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MMsINC code: MMs03232410

Type: Neutral
Formula: C₁₀H₁₅N₂O₂+

SMILES:

O=[N+]([O-])C(CC[n+]1ccccc1)(C)C

InChI:

InChI=1/C10H15N2O2/c1-10(2,12(13)14)6-9-11-7-4-3-5-8-11/h3-5,7-8H,6,9H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.979 kcal/mol

Physical Properties
Molecular Weight: 195.242 g/mol	logS: -1.61326	SlogP: 1.6859	Reactive groups: 1

Topological Properties
Globularity: 0.114644	Sterimol/B1: 2.37398	Sterimol/B2: 2.40242	Sterimol/B3: 4.3686
Sterimol/B4: 4.87525	Sterimol/L: 11.8783

Surface and Volume Properties
Accessible surface: 402.135	Positive charged surface: 237.13	Negative charged surface: 165.005	Volume: 195.375
Hydrophobic surface: 267.67	Hydrophilic surface: 134.465

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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.