MMsINC Database Search


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MMsINC code: MMs03459389

Type: Neutral
Formula: C₂₁H₂₁N₂O₂+

SMILES:

o1c2c([n+](CC)c1\C=C\C=C\N(C(=O)C)c1ccccc1)cccc2

InChI:

InChI=1/C21H21N2O2/c1-3-22-19-13-7-8-14-20(19)25-21(22)15-9-10-16-23(17(2)24)18-11-5-4-6-12-18/h4-16H,3H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.308 kcal/mol

Physical Properties
Molecular Weight: 333.411 g/mol	logS: -4.69329	SlogP: 4.5866	Reactive groups: 0

Topological Properties
Globularity: 0.0334774	Sterimol/B1: 2.44909	Sterimol/B2: 2.56535	Sterimol/B3: 4.63121
Sterimol/B4: 7.70358	Sterimol/L: 18.7542

Surface and Volume Properties
Accessible surface: 620.102	Positive charged surface: 364.905	Negative charged surface: 255.197	Volume: 337.5
Hydrophobic surface: 539.741	Hydrophilic surface: 80.361

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.