MMsINC Database Search


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MMsINC code: MMs03333334

Type: Neutral
Formula: C₁₆H₁₉N₂O₂+

SMILES:

O(C(=O)C[n+]1c2c(CCC2)c(N)c2c1cccc2)CC

InChI:

InChI=1/C16H18N2O2/c1-2-20-15(19)10-18-13-8-4-3-6-11(13)16(17)12-7-5-9-14(12)18/h3-4,6,8,17H,2,5,7,9-10H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1462 kcal/mol

Physical Properties
Molecular Weight: 271.34 g/mol	logS: -2.87289	SlogP: 2.02764	Reactive groups: 1

Topological Properties
Globularity: 0.082133	Sterimol/B1: 2.59863	Sterimol/B2: 3.6768	Sterimol/B3: 5.74327
Sterimol/B4: 6.22084	Sterimol/L: 13.9696

Surface and Volume Properties
Accessible surface: 502.219	Positive charged surface: 352.103	Negative charged surface: 144.938	Volume: 269
Hydrophobic surface: 391.572	Hydrophilic surface: 110.647

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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.