MMsINC Database Search


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MMsINC code: MMs00076483

Type: Neutral
Formula: C₁₈H₂₁N₂O₂+

SMILES:

O(CC(O)Cn1c2c([n+](C)c1C)cccc2)c1ccccc1

InChI:

InChI=1/C18H21N2O2/c1-14-19(2)17-10-6-7-11-18(17)20(14)12-15(21)13-22-16-8-4-3-5-9-16/h3-11,15,21H,12-13H2,1-2H3/q+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.4988 kcal/mol

Physical Properties
Molecular Weight: 297.378 g/mol	logS: -3.20268	SlogP: 2.83972	Reactive groups: 0

Topological Properties
Globularity: 0.0598541	Sterimol/B1: 2.14073	Sterimol/B2: 3.16772	Sterimol/B3: 4.46637
Sterimol/B4: 8.29524	Sterimol/L: 16.8217

Surface and Volume Properties
Accessible surface: 563.658	Positive charged surface: 370.949	Negative charged surface: 192.71	Volume: 303.75
Hydrophobic surface: 480.204	Hydrophilic surface: 83.454

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

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.