MMsINC Database Search


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MMsINC code: MMs02841521

Type: Neutral
Formula: C₁₅H₂₀NO₂+

SMILES:

O1c2c(ccc([N+](CC)(CC)C)c2)C(=CC1=O)C

InChI:

InChI=1/C15H20NO2/c1-5-16(4,6-2)12-7-8-13-11(3)9-15(17)18-14(13)10-12/h7-10H,5-6H2,1-4H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.122 kcal/mol

Physical Properties
Molecular Weight: 246.33 g/mol	logS: -3.55285	SlogP: 2.9858	Reactive groups: 0

Topological Properties
Globularity: 0.124753	Sterimol/B1: 2.95543	Sterimol/B2: 3.49536	Sterimol/B3: 4.88038
Sterimol/B4: 5.73765	Sterimol/L: 13.0195

Surface and Volume Properties
Accessible surface: 465.692	Positive charged surface: 306.054	Negative charged surface: 159.637	Volume: 252.25
Hydrophobic surface: 333.496	Hydrophilic surface: 132.196

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.